0s autopkgtest [05:43:13]: starting date and time: 2024-11-15 05:43:13+0000 0s autopkgtest [05:43:13]: git checkout: 6f3be7a8 Fix armhf LXD image generation for plucky 0s autopkgtest [05:43:13]: host juju-7f2275-prod-proposed-migration-environment-15; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.w1i6n3ta/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed=src:numpy --apt-upgrade pycifrw --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 --env=ADT_TEST_TRIGGERS=numpy/1:1.26.4+ds-11ubuntu1 -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor builder-cpu2-ram4-disk20 --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-15@bos03-26.secgroup --name adt-plucky-amd64-pycifrw-20241115-054313-juju-7f2275-prod-proposed-migration-environment-15-89d38225-fcef-4086-abfa-ba6f6e9876b6 --image adt/ubuntu-plucky-amd64-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-15 --net-id=net_prod-proposed-migration-amd64 -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'"'"'' --mirror=http://ftpmaster.internal/ubuntu/ 41s autopkgtest [05:43:54]: testbed dpkg architecture: amd64 41s autopkgtest [05:43:54]: testbed apt version: 2.9.8 41s autopkgtest [05:43:54]: @@@@@@@@@@@@@@@@@@@@ test bed setup 42s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [73.9 kB] 42s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [15.5 kB] 42s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [1055 kB] 42s Get:4 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [97.2 kB] 43s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/restricted Sources [7016 B] 43s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main i386 Packages [131 kB] 43s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 Packages [198 kB] 43s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/restricted amd64 Packages [32.6 kB] 43s Get:9 http://ftpmaster.internal/ubuntu plucky-proposed/universe amd64 Packages [818 kB] 43s Get:10 http://ftpmaster.internal/ubuntu plucky-proposed/universe i386 Packages [299 kB] 43s Get:11 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse amd64 Packages [9128 B] 43s Get:12 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse i386 Packages [740 B] 43s Fetched 2737 kB in 1s (3332 kB/s) 43s Reading package lists... 45s Reading package lists... 45s Building dependency tree... 45s Reading state information... 45s Calculating upgrade... 45s The following packages will be upgraded: 45s firmware-sof-signed grub-common grub-pc grub-pc-bin grub2-common libcap-ng0 45s libexpat1 lxd-installer man-db pastebinit python3-systemd xfsprogs 45s 12 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 45s Need to get 13.6 MB of archives. 45s After this operation, 477 kB of additional disk space will be used. 45s Get:1 http://ftpmaster.internal/ubuntu plucky/main amd64 firmware-sof-signed all 2024.06-1ubuntu2 [7083 kB] 46s Get:2 http://ftpmaster.internal/ubuntu plucky/main amd64 libcap-ng0 amd64 0.8.5-3build1 [15.6 kB] 46s Get:3 http://ftpmaster.internal/ubuntu plucky/main amd64 libexpat1 amd64 2.6.4-1 [94.9 kB] 46s Get:4 http://ftpmaster.internal/ubuntu plucky/main amd64 man-db amd64 2.13.0-1 [1352 kB] 46s Get:5 http://ftpmaster.internal/ubuntu plucky/main amd64 grub2-common amd64 2.12-5ubuntu7 [672 kB] 46s Get:6 http://ftpmaster.internal/ubuntu plucky/main amd64 grub-pc amd64 2.12-5ubuntu7 [137 kB] 46s Get:7 http://ftpmaster.internal/ubuntu plucky/main amd64 grub-pc-bin amd64 2.12-5ubuntu7 [1127 kB] 46s Get:8 http://ftpmaster.internal/ubuntu plucky/main amd64 grub-common amd64 2.12-5ubuntu7 [2110 kB] 46s Get:9 http://ftpmaster.internal/ubuntu plucky/main amd64 lxd-installer all 9 [5084 B] 46s Get:10 http://ftpmaster.internal/ubuntu plucky/main amd64 pastebinit all 1.7.1-1 [14.9 kB] 46s Get:11 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-systemd amd64 235-1build5 [45.7 kB] 46s Get:12 http://ftpmaster.internal/ubuntu plucky/main amd64 xfsprogs amd64 6.8.0-2.2ubuntu2 [926 kB] 47s Preconfiguring packages ... 47s Fetched 13.6 MB in 1s (13.1 MB/s) 47s (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 ... 75542 files and directories currently installed.) 47s Preparing to unpack .../firmware-sof-signed_2024.06-1ubuntu2_all.deb ... 47s Unpacking firmware-sof-signed (2024.06-1ubuntu2) over (2024.06-1ubuntu1) ... 47s Preparing to unpack .../libcap-ng0_0.8.5-3build1_amd64.deb ... 47s Unpacking libcap-ng0:amd64 (0.8.5-3build1) over (0.8.5-1) ... 47s Setting up libcap-ng0:amd64 (0.8.5-3build1) ... 47s (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 ... 75568 files and directories currently installed.) 47s Preparing to unpack .../0-libexpat1_2.6.4-1_amd64.deb ... 47s Unpacking libexpat1:amd64 (2.6.4-1) over (2.6.2-2) ... 47s Preparing to unpack .../1-man-db_2.13.0-1_amd64.deb ... 47s Unpacking man-db (2.13.0-1) over (2.12.1-3) ... 47s Preparing to unpack .../2-grub2-common_2.12-5ubuntu7_amd64.deb ... 47s Unpacking grub2-common (2.12-5ubuntu7) over (2.12-5ubuntu5.1) ... 47s Preparing to unpack .../3-grub-pc_2.12-5ubuntu7_amd64.deb ... 47s Unpacking grub-pc (2.12-5ubuntu7) over (2.12-5ubuntu5.1) ... 47s Preparing to unpack .../4-grub-pc-bin_2.12-5ubuntu7_amd64.deb ... 47s Unpacking grub-pc-bin (2.12-5ubuntu7) over (2.12-5ubuntu5.1) ... 48s Preparing to unpack .../5-grub-common_2.12-5ubuntu7_amd64.deb ... 48s Unpacking grub-common (2.12-5ubuntu7) over (2.12-5ubuntu5.1) ... 48s Preparing to unpack .../6-lxd-installer_9_all.deb ... 48s Unpacking lxd-installer (9) over (8) ... 48s Preparing to unpack .../7-pastebinit_1.7.1-1_all.deb ... 48s Unpacking pastebinit (1.7.1-1) over (1.7.0-1) ... 48s Preparing to unpack .../8-python3-systemd_235-1build5_amd64.deb ... 48s Unpacking python3-systemd (235-1build5) over (235-1build4) ... 48s Preparing to unpack .../9-xfsprogs_6.8.0-2.2ubuntu2_amd64.deb ... 48s Unpacking xfsprogs (6.8.0-2.2ubuntu2) over (6.8.0-2.2ubuntu1) ... 48s Setting up libexpat1:amd64 (2.6.4-1) ... 48s Setting up firmware-sof-signed (2024.06-1ubuntu2) ... 48s Setting up pastebinit (1.7.1-1) ... 48s Setting up man-db (2.13.0-1) ... 48s Updating database of manual pages ... 50s man-db.service is a disabled or a static unit not running, not starting it. 50s Setting up grub-common (2.12-5ubuntu7) ... 50s update-rc.d: warning: start and stop actions are no longer supported; falling back to defaults 50s Setting up xfsprogs (6.8.0-2.2ubuntu2) ... 50s update-initramfs: deferring update (trigger activated) 51s Setting up lxd-installer (9) ... 51s Setting up python3-systemd (235-1build5) ... 51s Setting up grub2-common (2.12-5ubuntu7) ... 51s Setting up grub-pc-bin (2.12-5ubuntu7) ... 51s Setting up grub-pc (2.12-5ubuntu7) ... 52s Installing for i386-pc platform. 52s Installation finished. No error reported. 52s Sourcing file `/etc/default/grub' 52s Sourcing file `/etc/default/grub.d/50-cloudimg-settings.cfg' 52s Sourcing file `/etc/default/grub.d/90-autopkgtest.cfg' 52s Generating grub configuration file ... 52s Found linux image: /boot/vmlinuz-6.11.0-8-generic 52s Found initrd image: /boot/initrd.img-6.11.0-8-generic 52s Warning: os-prober will not be executed to detect other bootable partitions. 52s Systems on them will not be added to the GRUB boot configuration. 52s Check GRUB_DISABLE_OS_PROBER documentation entry. 52s Adding boot menu entry for UEFI Firmware Settings ... 52s done 52s Processing triggers for libc-bin (2.40-1ubuntu3) ... 52s Processing triggers for install-info (7.1.1-1) ... 52s Processing triggers for initramfs-tools (0.142ubuntu34) ... 52s update-initramfs: Generating /boot/initrd.img-6.11.0-8-generic 52s W: No lz4 in /usr/bin:/sbin:/bin, using gzip 60s Reading package lists... 60s Building dependency tree... 60s Reading state information... 60s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 61s Hit:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease 61s Hit:2 http://ftpmaster.internal/ubuntu plucky InRelease 61s Hit:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease 61s Hit:4 http://ftpmaster.internal/ubuntu plucky-security InRelease 62s Reading package lists... 62s Reading package lists... 62s Building dependency tree... 62s Reading state information... 63s Calculating upgrade... 63s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 63s Reading package lists... 63s Building dependency tree... 63s Reading state information... 63s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 63s autopkgtest [05:44:16]: rebooting testbed after setup commands that affected boot 80s autopkgtest [05:44:33]: testbed running kernel: Linux 6.11.0-8-generic #8-Ubuntu SMP PREEMPT_DYNAMIC Mon Sep 16 13:41:20 UTC 2024 83s autopkgtest [05:44:36]: @@@@@@@@@@@@@@@@@@@@ apt-source pycifrw 85s Get:1 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (dsc) [2151 B] 85s Get:2 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (tar) [2856 kB] 85s Get:3 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (diff) [16.7 kB] 85s gpgv: Signature made Fri Jun 21 06:09:02 2024 UTC 85s gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 85s gpgv: issuer "merkys@debian.org" 85s gpgv: Can't check signature: No public key 85s dpkg-source: warning: cannot verify inline signature for ./pycifrw_4.4.6-3.dsc: no acceptable signature found 85s autopkgtest [05:44:38]: testing package pycifrw version 4.4.6-3 85s autopkgtest [05:44:38]: build not needed 86s autopkgtest [05:44:39]: test command1: preparing testbed 90s Reading package lists... 91s Building dependency tree... 91s Reading state information... 91s Starting pkgProblemResolver with broken count: 0 91s Starting 2 pkgProblemResolver with broken count: 0 91s Done 91s The following additional packages will be installed: 91s libblas3 libgfortran5 liblapack3 python3-numpy python3-ply python3-pycifrw 91s Suggested packages: 91s gcc gfortran python-numpy-doc python3-dev python3-pytest python-ply-doc 91s The following NEW packages will be installed: 91s autopkgtest-satdep libblas3 libgfortran5 liblapack3 python3-numpy 91s python3-ply python3-pycifrw 91s 0 upgraded, 7 newly installed, 0 to remove and 0 not upgraded. 91s Need to get 9311 kB/9312 kB of archives. 91s After this operation, 52.0 MB of additional disk space will be used. 91s Get:1 /tmp/autopkgtest.wPR142/1-autopkgtest-satdep.deb autopkgtest-satdep amd64 0 [708 B] 91s Get:2 http://ftpmaster.internal/ubuntu plucky/main amd64 libblas3 amd64 3.12.0-3build2 [247 kB] 92s Get:3 http://ftpmaster.internal/ubuntu plucky/main amd64 libgfortran5 amd64 14.2.0-8ubuntu1 [909 kB] 92s Get:4 http://ftpmaster.internal/ubuntu plucky/main amd64 liblapack3 amd64 3.12.0-3build2 [2668 kB] 92s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 python3-numpy amd64 1:1.26.4+ds-11ubuntu1 [5319 kB] 92s Get:6 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-ply all 3.11-7 [45.4 kB] 92s Get:7 http://ftpmaster.internal/ubuntu plucky/universe amd64 python3-pycifrw amd64 4.4.6-3 [123 kB] 93s Fetched 9311 kB in 1s (10.7 MB/s) 93s Selecting previously unselected package libblas3:amd64. 93s (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 ... 75575 files and directories currently installed.) 93s Preparing to unpack .../0-libblas3_3.12.0-3build2_amd64.deb ... 93s Unpacking libblas3:amd64 (3.12.0-3build2) ... 93s Selecting previously unselected package libgfortran5:amd64. 93s Preparing to unpack .../1-libgfortran5_14.2.0-8ubuntu1_amd64.deb ... 93s Unpacking libgfortran5:amd64 (14.2.0-8ubuntu1) ... 93s Selecting previously unselected package liblapack3:amd64. 93s Preparing to unpack .../2-liblapack3_3.12.0-3build2_amd64.deb ... 93s Unpacking liblapack3:amd64 (3.12.0-3build2) ... 93s Selecting previously unselected package python3-numpy. 93s Preparing to unpack .../3-python3-numpy_1%3a1.26.4+ds-11ubuntu1_amd64.deb ... 93s Unpacking python3-numpy (1:1.26.4+ds-11ubuntu1) ... 93s Selecting previously unselected package python3-ply. 93s Preparing to unpack .../4-python3-ply_3.11-7_all.deb ... 93s Unpacking python3-ply (3.11-7) ... 93s Selecting previously unselected package python3-pycifrw. 93s Preparing to unpack .../5-python3-pycifrw_4.4.6-3_amd64.deb ... 93s Unpacking python3-pycifrw (4.4.6-3) ... 93s Selecting previously unselected package autopkgtest-satdep. 93s Preparing to unpack .../6-1-autopkgtest-satdep.deb ... 93s Unpacking autopkgtest-satdep (0) ... 93s Setting up python3-ply (3.11-7) ... 93s Setting up libblas3:amd64 (3.12.0-3build2) ... 93s update-alternatives: using /usr/lib/x86_64-linux-gnu/blas/libblas.so.3 to provide /usr/lib/x86_64-linux-gnu/libblas.so.3 (libblas.so.3-x86_64-linux-gnu) in auto mode 93s Setting up libgfortran5:amd64 (14.2.0-8ubuntu1) ... 93s Setting up liblapack3:amd64 (3.12.0-3build2) ... 93s update-alternatives: using /usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/x86_64-linux-gnu/liblapack.so.3 (liblapack.so.3-x86_64-linux-gnu) in auto mode 93s Setting up python3-numpy (1:1.26.4+ds-11ubuntu1) ... 95s Setting up python3-pycifrw (4.4.6-3) ... 95s Setting up autopkgtest-satdep (0) ... 95s Processing triggers for man-db (2.13.0-1) ... 95s Processing triggers for libc-bin (2.40-1ubuntu3) ... 98s (Reading database ... 76539 files and directories currently installed.) 98s Removing autopkgtest-satdep (0) ... 98s autopkgtest [05:44:51]: test command1: cp dictionaries/ddl.dic tests/ && python3 TestPyCIFRW.py 98s autopkgtest [05:44:51]: test command1: [----------------------- 99s .........................../usr/lib/python3.12/unittest/case.py:589: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/round_trip_test.cif' mode='w' encoding='UTF-8'> 99s if method() is not None: 99s ResourceWarning: Enable tracemalloc to get the object allocation traceback 104s .......................No folding in input string... 104s Converted 104s 12345 104s 678910 104s 104s to abc>\ 104s abc> 104s abc>12345 104s abc>678910 104s abc> 104s abc> 104s Found line folded string for prefixing... 104s Found prefix CIF> 104s "\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" 104s Found prefix abc> 104s Removed indent: '12345\n678910\n\n' 104s No folding in input string... 104s Found prefix cif>< 104s Before indenting: '12345\n678910\n\n' 104s After indenting: 'cif><\\\ncif><12345\ncif><678910\ncif><\ncif><' 104s After unindent: '12345\n678910\n\n' 104s numpy data: array(1) 104s 104s loop_ 104s _item_name_1 104s _item_name#2 104s _item_%$#3 104s _address 104s _address2 104s 1 'hello' 15.462 '1 high street' 'Ecuador' 104s 2 'good_bye' -99.34 '2 high street' 'Bolivia' 104s 3 'a space' 10804 '3 high street' 'Colombia' 104s 4 '# 4' 0.0001 '4 high st' 'Mehico' 104s _non_loop_item 'Non loop string item' 104s _number_item 15.65 104s _planet 'Saturn' 104s _satellite 'Titan' 104s _rings 'True' 104s Before: 104s 104s 104s loop_ 104s _item_name_1 104s _item_name#2 104s _item_%$#3 104s 1 'hello' 15.462 104s 2 'good_bye' -99.34 104s 3 'a space' 10804 104s 4 '# 4' 0.0001 104s _non_loop_item 'Non loop string item' 104s _number_item 15.65 104s _planet 'Saturn' 104s _satellite 'Titan' 104s _rings 'True' 104s After: 104s 104s 104s loop_ 104s _item_name_1 104s _item_%$#3 104s 1 15.462 104s 2 -99.34 104s 3 10804 104s 4 0.0001 104s _non_loop_item 'Non loop string item' 104s _number_item 15.65 104s _planet 'Saturn' 104s _satellite 'Titan' 104s _rings 'True' 104s cf.standard is None 104s ['testa', 'testb', 'testc', 'testd'] 104s Writing testa, 104s Writing testb, 104s Writing testc, 104s Writing testd, 104s All blocks output. 104s Fail value check, match only 0-6 in string 'eca234\x0c\x0baqkadlf' 104s Fail value check, match only 0-30 in string 'so far, ok, but now we have a \x80' 104s cif_core.dic2.3.1 is a DDL1 dictionary 104s WARNING: ValidCifFile will be removed in the next release. 104s cif_core.dic2.3.1 is a DDL1 dictionary 104s WARNING: ValidCifFile will be removed in the next release. 104s cif_core.dic2.3.1 is a DDL1 dictionary 104s WARNING: ValidCifFile will be removed in the next release. 104s cif_core.dic2.3.1 is a DDL1 dictionary 104s WARNING: ValidCifFile will be removed in the next release. 104s cif_core.dic2.3.1 is a DDL1 dictionary 104s WARNING: ValidCifFile will be removed in the next release. 104s cif_core.dic2.3.1 is a DDL1 dictionary 104s WARNING: ValidCifFile will be removed in the next release. 104s cif_core.dic2.3.1 is a DDL1 dictionary 104s WARNING: ValidCifFile will be removed in the next release. 104s cif_core.dic2.3.1 is a DDL1 dictionary 104s WARNING: ValidCifFile will be removed in the next release. 104s Not matched: [] 104s Validating block global, scope Datablock 104s Not matched: ['_this_item_not_dictionary', '_atom_type_not_in_dictionary_people'] 104s Validating block ii, scope Datablock 104s cif_core.dic2.3.1 is a DDL1 dictionary 104s WARNING: ValidCifFile will be removed in the next release. 104s cif_core.dic2.3.1 is a DDL1 dictionary 104s WARNING: ValidCifFile will be removed in the next release. 104s DDL_DIC3.11.05 is a DDLm dictionary 104s Import mode All applied to following frames 104s ['_units.code'] 104s COM_VAL1.4.05 is a DDLm dictionary 104s Import mode All applied to following frames 104s [] 104s Loopable cats:[] 104s Expansion list:{} 104s Expansion cat/obj values: {} 104s Keys for categories{} 104s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 104s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 104s Expansion list:{} 104s Expansion cat/obj values: {} 104s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 104s Doing full dictionary initialisation 104s Target id: _import.get 104s Found explicit loop category alias: i for import 104s Target id: _dictionary_valid.application 104s DDL_DIC3.11.05 is a DDLm dictionary 104s Import mode All applied to following frames 104s ['_units.code'] 104s COM_VAL1.4.05 is a DDLm dictionary 104s Import mode All applied to following frames 104s [] 104s Loopable cats:[] 104s Expansion list:{} 104s Expansion cat/obj values: {} 104s Keys for categories{} 104s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 104s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 104s Expansion list:{} 104s Expansion cat/obj values: {} 104s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 104s Doing full dictionary initialisation 104s Target id: _import.get 104s Found explicit loop category alias: i for import 104s Target id: _dictionary_valid.application 104s {'_enumeration_set.state': [('validate_looping_ddlm', {'result': False, 'bad_items': ['_description.common']}), ('validate_loop_key_ddlm', {'result': True}), ('validate_loop_membership', {'result': True})]} 104s DDL_DIC3.11.05 is a DDLm dictionary 104s Import mode All applied to following frames 104s ['_units.code'] 104s COM_VAL1.4.05 is a DDLm dictionary 104s Import mode All applied to following frames 104s [] 104s Loopable cats:[] 104s Expansion list:{} 104s Expansion cat/obj values: {} 104s Keys for categories{} 104s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 104s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 104s Expansion list:{} 104s Expansion cat/obj values: {} 104s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 104s Doing full dictionary initialisation 104s Target id: _import.get 104s Found explicit loop category alias: i for import 104s Target id: _dictionary_valid.application 104s DDL_DIC3.11.05 is a DDLm dictionary 104s Import mode All applied to following frames 104s ['_units.code'] 104s COM_VAL1.4.05 is a DDLm dictionary 104s Import mode All applied to following frames 104s [] 104s Loopable cats:[] 104s Expansion list:{} 104s Expansion cat/obj values: {} 104s Keys for categories{} 106s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries... 106s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 106s Expansion list:{} 106s Expansion cat/obj values: {} 106s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 106s Doing full dictionary initialisation 106s Target id: _import.get 106s Found explicit loop category alias: i for import 106s Target id: _dictionary_valid.application 106s DDL_DIC3.11.05 is a DDLm dictionary 106s Import mode All applied to following frames 106s ['_units.code'] 106s COM_VAL1.4.05 is a DDLm dictionary 106s Import mode All applied to following frames 106s [] 106s Loopable cats:[] 106s Expansion list:{} 106s Expansion cat/obj values: {} 106s Keys for categories{} 106s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 106s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 106s Expansion list:{} 106s Expansion cat/obj values: {} 106s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 106s Doing full dictionary initialisation 106s Target id: _import.get 106s Found explicit loop category alias: i for import 106s Target id: _dictionary_valid.application 106s DDL_DIC3.11.05 is a DDLm dictionary 106s Import mode All applied to following frames 106s ['_units.code'] 106s COM_VAL1.4.05 is a DDLm dictionary 106s Import mode All applied to following frames 106s [] 106s Loopable cats:[] 106s Expansion list:{} 106s Expansion cat/obj values: {} 106s Keys for categories{} 106s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 106s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 106s Expansion list:{} 106s Expansion cat/obj values: {} 106s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 106s Doing full dictionary initialisation 106s Target id: _import.get 106s Found explicit loop category alias: i for import 106s Target id: _dictionary_valid.application 106s CIF_CORE3.0.06 is a DDLm dictionary 106s Import mode All applied to following frames 106s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 106s COM_VAL1.4.05 is a DDLm dictionary 106s Import mode All applied to following frames 106s [] 106s Loopable cats:[] 106s Expansion list:{} 106s Expansion cat/obj values: {} 106s Keys for categories{} 106s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 106s TEMPL_ATTR1.4.08 is a DDLm dictionary 106s Import mode All applied to following frames 106s [] 106s Loopable cats:[] 106s Expansion list:{} 106s Expansion cat/obj values: {} 106s Keys for categories{} 106s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 106s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 106s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 106s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 107s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 107s CIF_CORE3.0.06 is a DDLm dictionary 107s Import mode contents applied to following frames 107s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 107s Importing following frames in mode contents 108s [('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', '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'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', '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.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', '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_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', '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'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', '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'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', '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'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}])] 108s COM_VAL1.4.05 is a DDLm dictionary 108s Import mode contents applied to following frames 108s [] 108s Importing following frames in mode contents 108s [] 108s Loopable cats:[] 108s Expansion list:{} 108s Expansion cat/obj values: {} 108s Keys for categories{} 108s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 108s TEMPL_ATTR1.4.08 is a DDLm dictionary 108s Import mode contents applied to following frames 108s [] 108s Importing following frames in mode contents 108s [] 108s Loopable cats:[] 108s Expansion list:{} 108s Expansion cat/obj values: {} 108s Keys for categories{} 108s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 108s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 108s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 108s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 109s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]}. 109s CIF_CORE3.0.06 is a DDLm dictionary 109s Import mode All applied to following frames 109s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 109s COM_VAL1.4.05 is a DDLm dictionary 109s Import mode All applied to following frames 109s [] 109s Loopable cats:[] 109s Expansion list:{} 109s Expansion cat/obj values: {} 109s Keys for categories{} 109s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 109s TEMPL_ATTR1.4.08 is a DDLm dictionary 109s Import mode All applied to following frames 109s [] 109s Loopable cats:[] 109s Expansion list:{} 109s Expansion cat/obj values: {} 109s Keys for categories{} 109s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 109s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 109s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 110s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 110s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 110s CIF_CORE3.0.06 is a DDLm dictionary 110s Import mode contents applied to following frames 110s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 110s Importing following frames in mode contents 110s [('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', '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'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', '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.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', '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_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', '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'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', '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'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', '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'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}])] 110s COM_VAL1.4.05 is a DDLm dictionary 110s Import mode contents applied to following frames 110s [] 110s Importing following frames in mode contents 110s [] 110s Loopable cats:[] 110s Expansion list:{} 110s Expansion cat/obj values: {} 110s Keys for categories{} 110s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 110s TEMPL_ATTR1.4.08 is a DDLm dictionary 110s Import mode contents applied to following frames 110s [] 110s Importing following frames in mode contents 110s [] 110s Loopable cats:[] 110s Expansion list:{} 110s Expansion cat/obj values: {} 110s Keys for categories{} 110s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 110s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 110s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 110s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 111s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 111s CIF_MER2.4 is a DDLm dictionary 111s Import mode Full applied to following frames 111s ['pd_group'] 111s Importing following frames in mode Full 111s [('pd_group', [{'file': 'cif_core_ddlm.dic', 'save': 'CIF_CORE', 'mode': 'Full'}])] 111s CIF_CORE3.0.06 is a DDLm dictionary 111s Import mode Full applied to following frames 111s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 111s Importing following frames in mode Full 112s [('_atom_type.radius_bond', []), ('_exptl_crystal_face.diffr_kappa', []), ('_diffrn_orient_matrix.ub_21', []), ('_diffrn_source.target', []), ('_cell_measurement_refln.index_h', []), ('_atom_sites_cartn_transform.vec_2', []), ('_atom_sites_cartn_transform.vec_3', []), ('_geom_torsion.site_symmetry_2', []), ('_cell.length_c_su', []), ('_refln.index_k', []), ('_atom_site_aniso.u_11', []), ('_atom_type_scat.cromer_mann_a1', []), ('_atom_type_scat.hi_ang_fox_c1', []), ('_atom_site_aniso.b_13_su', []), ('_atom_type.element_symbol', []), ('_atom_site.fract_z', []), ('_diffrn_reflns_transf_matrix.12', []), ('_diffrn_orient_matrix.ub_22', []), ('_geom_torsion.site_symmetry_1', []), ('_atom_site_aniso.b_22', []), ('_atom_type_scat.cromer_mann_b3', []), ('_diffrn_orient_matrix.ub_11', []), ('_reflns.limit_h_max', []), ('_reflns.limit_l_min', []), ('_atom_site.cartn_z_su', []), ('_diffrn_orient_refln.angle_psi', []), ('_diffrn_refln.counts_net', []), ('_atom_site.fract_y', []), ('_geom_bond.atom_site_label_1', []), ('_atom_sites_cartn_transform.mat_23', []), ('_atom_sites_cartn_transform.mat_31', []), ('_geom_angle.site_symmetry_3', []), ('_diffrn_orient_matrix.ub_12', []), ('_geom_hbond.site_symmetry_h', []), ('_atom_site_aniso.u_12', []), ('_diffrn_refln.counts_total', []), ('_exptl_crystal_face.diffr_chi', []), ('_atom_site_aniso.u_13', []), ('_atom_type.atomic_mass', []), ('_cell.length_a_su', []), ('_atom_sites_fract_transform.mat_22', []), ('_diffrn_orient_refln.angle_phi', []), ('_atom_type.display_colour', []), ('_geom_contact.site_symmetry_1', []), ('_atom_sites_fract_transform.mat_13', []), ('_atom_site.label_component_1', []), ('_atom_site_aniso.b_12_su', []), ('_geom_torsion.site_symmetry_3', []), ('_atom_site_aniso.b_23_su', []), ('_exptl_crystal_face.index_l', []), ('_atom_site.fract_z_su', []), ('_atom_site_aniso.b_23', []), ('_atom_site_aniso.u_23_su', []), ('_atom_site.fract_y_su', []), ('_diffrn_reflns_transf_matrix.22', []), ('_geom_torsion.atom_site_label_4', []), ('_diffrn_orient_matrix.ub_13', []), ('_atom_site_aniso.b_11', []), ('_atom_type_scat.hi_ang_fox_c2', []), ('_display_colour.green', []), ('_atom_sites_cartn_transform.mat_32', []), ('_cell.angle_gamma', []), ('_atom_sites_fract_transform.mat_23', []), ('_geom_bond.site_symmetry_1', []), ('_exptl_crystal_face.index_h', []), ('_geom_angle.site_symmetry_1', []), ('_atom_site_aniso.u_22_su', []), ('_atom_sites_cartn_transform.mat_12', []), ('_atom_sites_fract_transform.mat_11', []), ('_diffrn_refln.angle_omega', []), ('_atom_site_aniso.u_13_su', []), ('_atom_type_scat.cromer_mann_a4', []), ('_atom_type.electron_count', []), ('_diffrn_reflns_transf_matrix.13', []), ('_atom_site.label_component_2', []), ('_atom_site.fract_x_su', []), ('_display_colour.blue', []), ('_atom_site.label_component_6', []), ('_cell.length_c', []), ('_diffrn_reflns.limit_k_min', []), ('_exptl_crystal_face.index_k', []), ('_diffrn_standard_refln.index_l', []), ('_atom_site.cartn_y_su', []), ('_atom_type_scat.dispersion_real_mo', []), ('_atom_sites_fract_transform.vec_3', []), ('_geom_angle.atom_site_label_1', []), ('_diffrn_standard_refln.index_k', []), ('_diffrn_reflns_transf_matrix.33', []), ('_diffrn_orient_refln.index_k', []), ('_geom_torsion.atom_site_label_2', []), ('_exptl_crystal_appearance.hue', []), ('_diffrn_orient_refln.angle_omega', []), ('_atom_sites_fract_transform.mat_21', []), ('_geom_contact.atom_site_label_1', []), ('_atom_site.fract_x', []), ('_space_group.name_h-m_ref', []), ('_space_group.name_schoenflies', []), ('_atom_type_scat.cromer_mann_a3', []), ('_diffrn_orient_matrix.ub_32', []), ('_atom_sites_fract_transform.mat_33', []), ('_diffrn_reflns.limit_k_max', []), ('_cell_measurement_refln.index_l', []), ('_atom_sites_fract_transform.mat_12', []), ('_diffrn_refln.counts_bg_2', []), ('_atom_site.cartn_y', []), ('_diffrn_refln.angle_psi', []), ('_atom_type_scat.cromer_mann_c', []), ('_atom_site_aniso.u_11_su', []), ('_diffrn_reflns_transf_matrix.11', []), ('_atom_site_aniso.u_22', []), ('_diffrn_refln.angle_theta', []), ('_diffrn_reflns_transf_matrix.21', []), ('_cell.angle_beta_su', []), ('_geom_hbond.atom_site_label_d', []), ('_atom_site_aniso.b_12', []), ('_atom_site_aniso.b_11_su', []), ('_diffrn_orient_refln.angle_kappa', []), ('_diffrn_orient_matrix.ub_31', []), ('_atom_site.label_component_3', []), ('_atom_site.label_component_0', []), ('_diffrn_refln.index_h', []), ('_atom_site.cartn_x', []), ('_atom_type_scat.cromer_mann_a2', []), ('_geom_bond.atom_site_label_2', []), ('_atom_type_scat.cromer_mann_b1', []), ('_geom_contact.site_symmetry_2', []), ('_atom_type_scat.cromer_mann_b2', []), ('_atom_sites_cartn_transform.mat_11', []), ('_atom_sites_cartn_transform.mat_21', []), ('_atom_sites_cartn_transform.mat_33', []), ('_cell.length_b', []), ('_diffrn_reflns.limit_l_max', []), ('_diffrn_refln.counts_peak', []), ('_model_site.display_colour', []), ('_atom_type.atomic_number', []), ('_atom_site_aniso.u_12_su', []), ('_diffrn_orient_refln.angle_chi', []), ('_cell.length_a', []), ('_atom_site.cartn_x_su', []), ('_geom_hbond.site_symmetry_a', []), ('_diffrn_refln.index_l', []), ('_geom_torsion.atom_site_label_3', []), ('_atom_sites_cartn_transform.mat_13', []), ('_geom_hbond.atom_site_label_h', []), ('_reflns.limit_k_max', []), ('_diffrn_orient_matrix.ub_23', []), ('_display_colour.hue', []), ('_cell.length_b_su', []), ('_geom_torsion.atom_site_label_1', []), ('_exptl_crystal_face.diffr_phi', []), ('_reflns.limit_k_min', []), ('_atom_site.label', []), ('_atom_site_aniso.u_23', []), ('_atom_type_scat.hi_ang_fox_c3', []), ('_atom_site_aniso.b_33', []), ('_cell.angle_gamma_su', []), ('_atom_type_scat.dispersion_imag_cu', []), ('_atom_type_scat.hi_ang_fox_c0', []), ('_diffrn_reflns.limit_l_min', []), ('_atom_sites_fract_transform.vec_2', []), ('_diffrn_refln.index_k', []), ('_geom_hbond.atom_site_label_a', []), ('_atom_sites_fract_transform.mat_32', []), ('_atom_sites_cartn_transform.vec_1', []), ('_atom_type_scat.dispersion_real_cu', []), ('_geom_torsion.site_symmetry_4', []), ('_model_site.symop', []), ('_atom_site_aniso.u_33_su', []), ('_diffrn_reflns_transf_matrix.23', []), ('_diffrn_reflns.limit_h_max', []), ('_atom_sites_cartn_transform.mat_22', []), ('_reflns.limit_l_max', []), ('_atom_site.label_component_4', []), ('_diffrn_refln.counts_bg_1', []), ('_refln.index_h', []), ('_cell.angle_beta', []), ('_diffrn_orient_matrix.ub_33', []), ('_geom_contact.atom_site_label_2', []), ('_diffrn_reflns_transf_matrix.31', []), ('_diffrn_refln.angle_chi', []), ('_atom_site_aniso.u_33', []), ('_diffrn_refln.angle_phi', []), ('_diffrn_standard_refln.index_h', []), ('_cell.angle_alpha', []), ('_diffrn_orient_refln.index_l', []), ('_display_colour.red', []), ('_exptl_crystal_face.diffr_psi', []), ('_cell.angle_alpha_su', []), ('_atom_type_scat.cromer_mann_b4', []), ('_diffrn_reflns_transf_matrix.32', []), ('_atom_site.label_component_5', []), ('_atom_site_aniso.b_13', []), ('_geom_bond.site_symmetry_2', []), ('_atom_sites_fract_transform.vec_1', []), ('_atom_site_aniso.b_33_su', []), ('_geom_hbond.site_symmetry_d', []), ('_atom_site.cartn_z', []), ('_cell_measurement_refln.index_k', []), ('_geom_angle.site_symmetry_2', []), ('_geom_angle.atom_site_label_3', []), ('_atom_type_scat.dispersion_imag_mo', []), ('_diffrn_reflns.limit_h_min', []), ('_diffrn_orient_refln.index_h', []), ('_diffrn_refln.angle_kappa', []), ('_diffrn_orient_refln.angle_theta', []), ('_atom_site_aniso.b_22_su', []), ('_reflns.limit_h_min', []), ('_atom_sites_fract_transform.mat_31', []), ('_refln.index_l', [])]. 112s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 112s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 112s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 112s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 112s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/cif_core_ddlm.dic to cached dictionaries 112s Loopable cats:['refln', 'pd_calc', 'pd_block_diffractogram'] 112s Expansion list:{} 112s Expansion cat/obj values: {} 112s Keys for categories{'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l', '_pd_refln.phase_id']], 'pd_calc': [['_pd_calc.point_id']], 'pd_block_diffractogram': [['_pd_block_diffractogram.id']]} 113s CIF_CORE3.0.06 is a DDLm dictionary 113s Import mode All applied to following frames 113s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 113s COM_VAL1.4.05 is a DDLm dictionary 113s Import mode All applied to following frames 113s [] 113s Loopable cats:[] 113s Expansion list:{} 113s Expansion cat/obj values: {} 113s Keys for categories{} 113s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 113s TEMPL_ATTR1.4.08 is a DDLm dictionary 113s Import mode All applied to following frames 113s [] 113s Loopable cats:[] 113s Expansion list:{} 113s Expansion cat/obj values: {} 113s Keys for categories{} 113s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 113s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 113s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 114s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 114s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 114s CIF_CORE3.0.06 is a DDLm dictionary 114s Import mode contents applied to following frames 114s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 114s Importing following frames in mode contents 114s [('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', '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'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', '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.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', '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_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', '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'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', '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'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', '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'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}])] 114s COM_VAL1.4.05 is a DDLm dictionary 114s Import mode contents applied to following frames 114s [] 114s Importing following frames in mode contents 114s [] 114s Loopable cats:[] 114s Expansion list:{} 114s Expansion cat/obj values: {} 114s Keys for categories{} 114s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 114s TEMPL_ATTR1.4.08 is a DDLm dictionary 114s Import mode contents applied to following frames 114s [] 114s Importing following frames in mode contents 114s [] 114s Loopable cats:[] 114s Expansion list:{} 114s Expansion cat/obj values: {} 114s Keys for categories{} 114s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 114s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 114s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 114s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 114s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]}....../usr/lib/python3.12/unittest/case.py:589: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif2goodtest_1.2.cif' mode='w' encoding='UTF-8'> 114s if method() is not None: 114s ResourceWarning: Enable tracemalloc to get the object allocation traceback 116s ......... 116s Writing Test, 116s WARNING: following blocks not output: ['savelevel1', 'savelevel2'] 116s The comma is ok if, the quotes 116s are ok 116s Writing Test, 116s All blocks output. 116s Result: [['i', 4.2], ['j', 1.5], ['lmnop', -4.5]] 116s ['Real', 'Real', 'Real'] 116s ['Real', ['Integer', 'Real'], 'Real'] 116s CIF_CORE3.0.06 is a DDLm dictionary 116s Import mode All applied to following frames 116s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 116s COM_VAL1.4.05 is a DDLm dictionary 116s Import mode All applied to following frames 116s [] 116s Loopable cats:[] 116s Expansion list:{} 116s Expansion cat/obj values: {} 116s Keys for categories{} 116s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 116s TEMPL_ATTR1.4.08 is a DDLm dictionary 116s Import mode All applied to following frames 116s [] 116s Loopable cats:[] 116s Expansion list:{} 116s Expansion cat/obj values: {} 116s Keys for categories{} 116s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 116s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 116s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 116s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 116s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 116s Doing full dictionary initialisation 116s Target id: _geom_angle.value 116s Found explicit loop category alias: a for geom_angle 116s Found category used as item tag: subscribing 116s Set sub_subject to atom_site 116s Target id: _refine_diff.density_min 116s Target id: _refln.a_meas 116s Target id: geom_angle 116s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 116s dmin = ciffile['_geom.bond_distance_min'] 116s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 116s print('names in cat = %s' % repr(__pyallitems)) 116s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 116s print('names in cat -> %s' % repr(__pycitems)) 116s if len(__pycitems)==0: 116s __pydummy = ciffile['_model_site.label'] 116s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 116s print('After category creation, names in cat ->' + repr(__pycitems)) 116s 116s __loop_range1 = range(len(ciffile[__pycitems[0]])) 116s for i in __loop_range1: 116s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 116s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 116s print('names in cat = %s' % repr(__pyallitems)) 116s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 116s print('names in cat -> %s' % repr(__pycitems)) 116s if len(__pycitems)==0: 116s __pydummy = ciffile['_model_site.label'] 116s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 116s print('After category creation, names in cat ->' + repr(__pycitems)) 116s 116s __loop_range2 = range(len(ciffile[__pycitems[0]])) 116s for j in __loop_range2: 116s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 116s continue 116s 116s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 116s 116s d1 = numpy.linalg.norm( v1) 116s 116s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 116s continue 116s 116s 116s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 116s 116s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 116s print('names in cat = %s' % repr(__pyallitems)) 116s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 116s print('names in cat -> %s' % repr(__pycitems)) 116s if len(__pycitems)==0: 116s __pydummy = ciffile['_model_site.label'] 116s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 116s print('After category creation, names in cat ->' + repr(__pycitems)) 116s 116s __loop_range3 = range(len(ciffile[__pycitems[0]])) 116s __loop_range3 = [a for a in __loop_range3 if a > j] 116s for k in __loop_range3: 116s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 116s continue 116s 116s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 116s 116s d2 = numpy.linalg.norm( v2) 116s 116s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 116s continue 116s 116s 116s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 116s 116s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 116s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 116s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 116s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 116s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 116s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 116s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 116s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 116s 116s 116s 116s 116s 116s 116s 116s 116s Target id: _atom_type_scat.dispersion 116s Found explicit loop category alias: s for atom_type_scat 116s Target id: _cell.convert_uij_to_betaij 116s Found explicit loop category alias: c for cell 116s Target id: _space_group_symop.r 116s Target id: _atom_sites_cartn_transform.mat_23 116s Target id: _atom_sites_cartn_transform.mat_31 116s Target id: _refln.b_meas 116s Target id: _atom_type_scat.cromer_mann_coeffs 116s Found explicit loop category alias: t for atom_type_scat 116s Target id: geom_contact 116s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 116s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 116s print('names in cat = %s' % repr(__pyallitems)) 116s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 116s print('names in cat -> %s' % repr(__pycitems)) 116s if len(__pycitems)==0: 116s __pydummy = ciffile['_model_site.label'] 116s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 116s print('After category creation, names in cat ->' + repr(__pycitems)) 116s 116s __loop_range1 = range(len(ciffile[__pycitems[0]])) 116s for __pi1 in __loop_range1: 116s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 116s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 116s 116s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 116s print('names in cat = %s' % repr(__pyallitems)) 116s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 116s print('names in cat -> %s' % repr(__pycitems)) 116s if len(__pycitems)==0: 116s __pydummy = ciffile['_model_site.label'] 116s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 116s print('After category creation, names in cat ->' + repr(__pycitems)) 116s 116s __loop_range2 = range(len(ciffile[__pycitems[0]])) 116s for __pi2 in __loop_range2: 116s if ciffile["_model_site.symop"][__pi2]!='1_555': 116s continue 116s 116s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 116s 116s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 116s 116s label = ciffile["_model_site.label"][__pi2] 116s 116s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 116s print('names in cat = %s' % repr(__pyallitems)) 116s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 116s print('names in cat -> %s' % repr(__pycitems)) 116s if len(__pycitems)==0: 116s __pydummy = ciffile['_space_group_symop.id'] 116s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 116s print('After category creation, names in cat ->' + repr(__pycitems)) 116s 116s __loop_range3 = range(len(ciffile[__pycitems[0]])) 116s for ns in __loop_range3: 116s 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]) 116s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 116s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 116s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 116s tran = list( StarList([i,j,k])) 116s bxyz = drel_runtime.drel_add(axyz,tran) 116s 116s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 116s 116s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 116s 116s if dradc: 116s continue 116s 116s 116s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 116s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 116s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 116s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 116s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 116s 116s 116s 116s 116s 116s 116s 116s 116s 116s 116s 116s 116s Target id: _refln.f_meas 116s Target id: _atom_type_scat.hi_ang_fox_coeffs 116s Found explicit loop category alias: t for atom_type_scat 116s Target id: _geom_hbond.distance_ha 116s Found explicit loop category alias: g for geom_hbond 116s Found category used as item tag: subscribing 116s Set sub_subject to atom_site 116s Found category used as item tag: subscribing 116s Set sub_subject to atom_site 116s Target id: _model_site.radius_contact 116s Found explicit loop category alias: m for model_site 116s Found category used as item tag: subscribing 116s Set sub_subject to atom_type 116s Target id: _refln.hkl 116s Found explicit loop category alias: r for refln 116s Target id: _refln.form_factor_table 116s Found explicit loop category alias: r for refln 116s Target id: _atom_sites_fract_transform.vector 116s Found explicit loop category alias: t for atom_sites_fract_transform 116s Target id: _refln.f_complex 116s Found explicit loop category alias: r for refln 116s Found category used as item tag: subscribing 116s Set sub_subject to atom_type_scat 116s Target id: _refln.a_calc 116s Target id: _refine_ls.f_calc_precision 116s Target id: _refln.f_calc 116s Target id: _cell_measurement_refln.hkl 116s Found explicit loop category alias: c for cell_measurement_refln 116s Target id: _cell.reciprocal_orthogonal_matrix 116s Target id: _cell.vector_b 116s Target id: _diffrn_standard_refln.hkl 116s Found explicit loop category alias: d for diffrn_standard_refln 116s Target id: _diffrn_refln.hkl 116s Found explicit loop category alias: a for diffrn_refln 116s Target id: _atom_sites_cartn_transform.vector 116s Target id: _atom_site.type_symbol 116s Target id: _cell.reciprocal_angle_alpha 116s Found explicit loop category alias: c for cell 116s Target id: _model_site.adp_matrix_beta 116s Found explicit loop category alias: m for model_site 116s Set sub_subject to atom_site 116s Set sub_subject to space_group_symop 116s Target id: _cell.convert_uiso_to_uij 116s Found explicit loop category alias: c for cell 116s Target id: _atom_sites_cartn_transform.mat_32 116s Target id: _atom_site_aniso.matrix_b 116s Found explicit loop category alias: a for atom_site_aniso 116s Target id: geom_bond 116s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 116s dmin = ciffile['_geom.bond_distance_min'] 116s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 116s print('names in cat = %s' % repr(__pyallitems)) 116s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 116s print('names in cat -> %s' % repr(__pycitems)) 116s if len(__pycitems)==0: 116s __pydummy = ciffile['_model_site.label'] 116s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 116s print('After category creation, names in cat ->' + repr(__pycitems)) 116s 116s __loop_range1 = range(len(ciffile[__pycitems[0]])) 116s for i in __loop_range1: 116s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 116s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 116s print('names in cat = %s' % repr(__pyallitems)) 116s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 116s print('names in cat -> %s' % repr(__pycitems)) 116s if len(__pycitems)==0: 116s __pydummy = ciffile['_model_site.label'] 116s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 116s print('After category creation, names in cat ->' + repr(__pycitems)) 116s 116s __loop_range2 = range(len(ciffile[__pycitems[0]])) 116s for j in __loop_range2: 116s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 116s continue 116s 116s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 116s 116s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 116s continue 116s 116s 116s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 116s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 116s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 116s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 116s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 116s 116s 116s 116s 116s 116s 116s Target id: _cell.reciprocal_length_c 116s Target id: _model_site.cartn_xyz 116s Found explicit loop category alias: m for model_site 116s Target id: _atom_type.key 116s Target id: _atom_site.fract_xyz 116s Found explicit loop category alias: a for atom_site 116s Target id: _cell.reciprocal_length_a 116s Target id: _geom_contact.distance 116s Found explicit loop category alias: c for geom_contact 116s Found category used as item tag: subscribing 116s Set sub_subject to atom_site 116s Target id: _atom_sites_cartn_transform.mat_12 116s Target id: _display_colour.rgb 116s Found explicit loop category alias: c for display_colour 116s Target id: _space_group_symop.seitz_matrix 116s Target id: _exptl_crystal.density_diffrn 116s Target id: atom_type 116s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 116s typelist = list() 116s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 116s print('names in cat = %s' % repr(__pyallitems)) 116s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 116s print('names in cat -> %s' % repr(__pycitems)) 116s if len(__pycitems)==0: 116s __pydummy = ciffile['_atom_site.label'] 116s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 116s print('After category creation, names in cat ->' + repr(__pycitems)) 116s 116s __loop_range1 = range(len(ciffile[__pycitems[0]])) 116s for __pi1 in __loop_range1: 116s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 116s if type not in typelist: 116s typelist = drel_runtime.aug_append(typelist,type) 116s 116s 116s 116s for type in copy(typelist): 116s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 116s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 116s 116s 116s 116s Target id: _diffrn_reflns.limit_max 116s Found explicit loop category alias: t for diffrn_reflns 116s Target id: _cell.metric_tensor 116s Found explicit loop category alias: c for cell 116s Target id: _atom_type_scat.dispersion_imag 116s Found explicit loop category alias: q for atom_type_scat 116s Target id: _diffrn_reflns_transf_matrix.tij 116s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 116s Target id: _model_site.fract_xyz 116s Found explicit loop category alias: m for model_site 116s Found category used as item tag: subscribing 116s Set sub_subject to atom_site 116s Target id: _model_site.adp_eigen_system 116s Target id: _atom_type_scat.dispersion_real 116s Found explicit loop category alias: q for atom_type_scat 116s Target id: _atom_type.radius_contact 116s Target id: _atom_sites_cartn_transform.matrix 116s Target id: _cell.vector_c 116s Target id: _refln.phase_calc 116s Target id: _geom_hbond.angle_dha 116s Found explicit loop category alias: a for geom_hbond 116s Found category used as item tag: subscribing 116s Set sub_subject to atom_site 116s Target id: geom_torsion 116s Syntax error at position 1410, line 3169 token =, value = 116s Surrounding text: .atom_site_label_1 = m1.label 116s .atom_site_label_2 *= m2.label 116s .atom_site_label_3 = m3.label 116s 116s Syntax error in method for geom_torsion; leaving as is 116s ("", 'SyntaxError()') 116s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 116s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 116s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 116s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 116s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 116s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 116s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 116s tok = call_errorfunc(self.errorfunc, errtoken, self) 116s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 116s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 116s r = errorfunc(token) 116s ^^^^^^^^^^^^^^^^ 116s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 116s raise SyntaxError 116s None 116s Target id: _cell.reciprocal_vector_a 116s Found explicit loop category alias: c for cell 116s Target id: _refine_diff.density_rms 116s Target id: _refln.f_squared_meas 116s Target id: _space_group_symop.rt 116s Target id: _cell.reciprocal_metric_tensor 116s Found explicit loop category alias: c for cell 116s Target id: _atom_site.site_symmetry_multiplicity 116s Found explicit loop category alias: a for atom_site 116s Target id: _atom_site.cartn_xyz 116s Found explicit loop category alias: a for atom_site 116s Target id: _atom_site.tensor_beta 116s Found explicit loop category alias: a for atom_site 116s Target id: _diffrn_orient_matrix.ubij 116s Found explicit loop category alias: o for diffrn_orient_matrix 116s Target id: _space_group.crystal_system 116s Target id: _cell.reciprocal_vector_c 116s Found explicit loop category alias: c for cell 116s Target id: _space_group_symop.t 116s Target id: _refln.f_squared_meas_su 116s Target id: _atom_sites_cartn_transform.mat_11 116s Target id: _atom_sites_cartn_transform.mat_21 116s Target id: _refine_ls.r_factor_all 116s Target id: _reflns.limit_min 116s Found explicit loop category alias: t for reflns 116s Target id: _refine_diff.density_max 116s Target id: _atom_sites_cartn_transform.mat_33 116s Target id: _diffrn_reflns.limit_min 116s Found explicit loop category alias: t for diffrn_reflns 116s Target id: _atom_sites_cartn_transform.mat_13 116s Target id: _space_group.multiplicity 116s Target id: _model_site.radius_bond 116s Found explicit loop category alias: m for model_site 116s Found category used as item tag: subscribing 116s Set sub_subject to atom_type 116s Target id: _cell.atomic_mass 116s Target id: _refln.sin_theta_over_lambda 116s Found explicit loop category alias: r for refln 116s Target id: _atom_site_aniso.matrix_u 116s Found explicit loop category alias: a for atom_site_aniso 116s Target id: _refln.f_squared_calc 116s Target id: _diffrn_orient_refln.hkl 116s Found explicit loop category alias: a for diffrn_orient_refln 116s Target id: _atom_site_aniso.type_symbol 116s Target id: _cell.reciprocal_length_b 116s Target id: _atom_sites_fract_transform.matrix 116s Found explicit loop category alias: a for atom_sites_fract_transform 116s Target id: _geom_hbond.distance_da 116s Found explicit loop category alias: g for geom_hbond 116s Found category used as item tag: subscribing 116s Set sub_subject to atom_site 116s Found category used as item tag: subscribing 116s Set sub_subject to atom_site 116s Target id: _atom_sites_cartn_transform.mat_22 116s Target id: _exptl_crystal_face.hkl 116s Found explicit loop category alias: f for exptl_crystal_face 116s Target id: _cell.reciprocal_vector_b 116s Found explicit loop category alias: c for cell 116s Target id: _refln.d_spacing 116s Target id: model_site 116s Found category used as item tag: subscribing 116s Set sub_subject to atom_type 116s Found category used as item tag: subscribing 116s Set sub_subject to atom_type 116s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 116s atomlist = list() 116s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 116s print('names in cat = %s' % repr(__pyallitems)) 116s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 116s print('names in cat -> %s' % repr(__pycitems)) 116s if len(__pycitems)==0: 116s __pydummy = ciffile['_atom_site.label'] 116s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 116s print('After category creation, names in cat ->' + repr(__pycitems)) 116s 116s __loop_range1 = range(len(ciffile[__pycitems[0]])) 116s for __pi1 in __loop_range1: 116s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 116s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 116s 116s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 116s 116s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 116s 116s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 116s 116s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 116s 116s 116s molelist = list() 116s dmin = ciffile['_geom.bond_distance_min'] 116s m = 0 116s n = 0 116s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 116s if m1!=0: 116s continue 116s 116s m = drel_runtime.aug_add(m,1) 116s 116s n = drel_runtime.aug_add(n,1) 116s 116s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 116s 116s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 116s 116s while True: 116s connect = "no" 116s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 116s if m2!=m: 116s continue 116s 116s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 116s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 116s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 116s print('names in cat = %s' % repr(__pyallitems)) 116s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 116s print('names in cat -> %s' % repr(__pycitems)) 116s if len(__pycitems)==0: 116s __pydummy = ciffile['_space_group_symop.id'] 116s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 116s print('After category creation, names in cat ->' + repr(__pycitems)) 116s 116s __loop_range2 = range(len(ciffile[__pycitems[0]])) 116s for ns in __loop_range2: 116s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 116s bxyz,tran = Closest( axyz,a2,ciffile) 116s 116s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 116s 116s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 116s 116s 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 }"] 116s 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 }'] 116s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 116s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 116s def Symop (n,t,ciffile): 116s d = drel_runtime.drel_add(t,5) 116s 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])) 116s 116s 116s return Symop 116s 116s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 116s def SymKey (s,ciffile): 116s if s=='.': 116s n = 1 116s 116s else: 116s n = int( s[0]) 116s 116s SymKey = n 116s 116s 116s return SymKey 116s 116s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 116s def SymLat (s,ciffile): 116s if s[0]==' ': 116s v = StarList([5,5,5]) 116s 116s else: 116s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 116s 116s SymLat = numpy.subtract(v,5) 116s 116s 116s return SymLat 116s 116s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 116s def Closest (v,w,ciffile): 116s d = numpy.subtract(v,w) 116s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 116s 116s Closest = list( [drel_runtime.drel_add(v,t),t]) 116s 116s 116s return Closest 116s 116s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 116s def AtomType (s,ciffile): 116s m = len( s) 116s n = 1 116s 116s if m>1 and s[1] not in '0123456789': 116s n = 2 116s 116s 116s if m>2 and s[2] in '+-': 116s n = 3 116s 116s 116s if m>3 and s[3] in '+-': 116s n = 4 116s 116s 116s AtomType = s[0:n] 116s 116s 116s return AtomType 116s 116s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 116s def SeitzFromJones (j,ciffile): 116s joneschrs = "123456xyz/,+- " 116s 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') 116s 116s axis = 0 116s 116s sign = 1 116s 116s inum = 0 116s 116s for i in range(0,numpy.subtract(len( j),1)+1,1): 116s c = j[i] 116s if c not in joneschrs: 116s print( 'illegal char in symmetry xyz') 116s 116s 116s if c==' ': 116s continue 116s 116s 116s if c==',': 116s axis = drel_runtime.aug_add(axis,1) 116s inum = 0 116s 116s sign = 1 116s 116s 116s elif c=='+': 116s sign = drel_runtime.drel_dot(+1,1) 116s 116s elif c=='-': 116s sign = drel_runtime.drel_dot(-1,1) 116s 116s elif c=='x': 116s s[axis,0] = sign 116s 116s elif c=='y': 116s s[axis,1] = sign 116s 116s elif c=='z': 116s s[axis,2] = sign 116s 116s else: 116s if inum==0: 116s m = int( c) 116s 116s if inum==1 and c!='/': 116s print( 'illegal num in symmetry xyz') 116s 116s 116s if inum==2: 116s n = int( c) 116s if n==5: 116s print( 'illegal translation in symmetry xyz') 116s 116s 116s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 116s 116s sign = 1 116s 116s 116s 116s inum = drel_runtime.aug_add(inum,1) 116s 116s 116s 116s 116s 116s SeitzFromJones = s 116s 116s 116s return SeitzFromJones 116s 116s Set sub_subject to space_group_symop 116s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 116s def SymEquiv (c,x,ciffile): 116s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 116s 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)) 116s 116s 116s return SymEquiv 116s 116s _cell.volume: is_value False provide_value False value '635.3' 116s CalcOldAlias target is '635.3' 116s All recursive calls will set allow_defaults to False 116s Recursion watch: call stack: ['_cell_volume'] 116s Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 116s Executing function for _cell.volume: 116s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a'] 116s Aliases for _cell.vector_a: [] 116s Executing function for _cell.vector_a: 116s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix']:8: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 116s /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. 116s return numpy.matrix(input_arg),True 116s /usr/lib/python3/dist-packages/numpy/matrixlib/defmatrix.py:70: 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. 116s return matrix(data, dtype=dtype, copy=False) 117s . 117s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 117s Executing function for _cell.orthogonal_matrix: 117s _cell.length_a: is_value False provide_value True value '11.520(12)' 117s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 117s Multiply 11.52 and 0.9998942911478927 117s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 117s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 117s Executing function for _cell.reciprocal_angle_gamma: 117s _cell.angle_alpha: is_value False provide_value True value '90.00000' 117s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 117s Multiply 6.123233995736766e-17 and -0.014539825647274367 117s _cell.angle_gamma: is_value False provide_value True value '90.00000' 117s _cell.angle_alpha: is_value False provide_value True value '90.00000' 117s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 117s Multiply 1.0 and 0.9998942911478927 117s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 117s Multiply 11.518782234023725 and 1.0 117s _cell.length_a: is_value False provide_value True value '11.520(12)' 117s Multiply -1 and 11.52 117s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 117s Multiply -11.52 and 0.9998942911478927 117s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 117s Multiply -11.518782234023725 and -1.6081226496766364e-16 117s _cell.length_b: is_value False provide_value True value '11.210(11)' 117s _cell.angle_alpha: is_value False provide_value True value '90.00000' 117s Multiply 11.21 and 1.0 117s _cell.length_a: is_value False provide_value True value '11.520(12)' 117s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 117s Multiply 11.52 and -0.014539825647274367 117s _cell.length_b: is_value False provide_value True value '11.210(11)' 117s _cell.angle_alpha: is_value False provide_value True value '90.00000' 117s Multiply 11.21 and 6.123233995736766e-17 117s _cell.length_c: is_value False provide_value True value '4.920(5)' 117s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 117s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 117s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 117s Recursion watch: call stack: ['_cell_volume', '_cell.vector_b'] 117s Aliases for _cell.vector_b: [] 117s Executing function for _cell.vector_b: 117s _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]] 117s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 117s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 117s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 117s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 117s Recursion watch: call stack: ['_cell_volume', '_cell.vector_c'] 117s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 117s Executing function for _cell.vector_c: 117s _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]] 117s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 117s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 117s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 117s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 117s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 117s Set _cell_volume to derived value 635.2977003095574 117s CIF_CORE3.0.06 is a DDLm dictionary 117s Import mode All applied to following frames 117s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 117s COM_VAL1.4.05 is a DDLm dictionary 117s Import mode All applied to following frames 117s [] 117s Loopable cats:[] 117s Expansion list:{} 117s Expansion cat/obj values: {} 117s Keys for categories{} 117s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 117s TEMPL_ATTR1.4.08 is a DDLm dictionary 117s Import mode All applied to following frames 117s [] 117s Loopable cats:[] 117s Expansion list:{} 117s Expansion cat/obj values: {} 117s Keys for categories{} 117s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 117s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 117s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 117s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 118s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 118s Doing full dictionary initialisation 118s Target id: _geom_angle.value 118s Found explicit loop category alias: a for geom_angle 118s Found category used as item tag: subscribing 118s Set sub_subject to atom_site 118s Target id: _refine_diff.density_min 118s Target id: _refln.a_meas 118s Target id: geom_angle 118s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 118s dmin = ciffile['_geom.bond_distance_min'] 118s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 118s print('names in cat = %s' % repr(__pyallitems)) 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('names in cat -> %s' % repr(__pycitems)) 118s if len(__pycitems)==0: 118s __pydummy = ciffile['_model_site.label'] 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('After category creation, names in cat ->' + repr(__pycitems)) 118s 118s __loop_range1 = range(len(ciffile[__pycitems[0]])) 118s for i in __loop_range1: 118s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 118s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 118s print('names in cat = %s' % repr(__pyallitems)) 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('names in cat -> %s' % repr(__pycitems)) 118s if len(__pycitems)==0: 118s __pydummy = ciffile['_model_site.label'] 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('After category creation, names in cat ->' + repr(__pycitems)) 118s 118s __loop_range2 = range(len(ciffile[__pycitems[0]])) 118s for j in __loop_range2: 118s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 118s continue 118s 118s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 118s 118s d1 = numpy.linalg.norm( v1) 118s 118s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 118s continue 118s 118s 118s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 118s 118s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 118s print('names in cat = %s' % repr(__pyallitems)) 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('names in cat -> %s' % repr(__pycitems)) 118s if len(__pycitems)==0: 118s __pydummy = ciffile['_model_site.label'] 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('After category creation, names in cat ->' + repr(__pycitems)) 118s 118s __loop_range3 = range(len(ciffile[__pycitems[0]])) 118s __loop_range3 = [a for a in __loop_range3 if a > j] 118s for k in __loop_range3: 118s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 118s continue 118s 118s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 118s 118s d2 = numpy.linalg.norm( v2) 118s 118s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 118s continue 118s 118s 118s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 118s 118s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 118s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 118s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 118s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 118s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 118s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 118s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 118s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 118s 118s 118s 118s 118s 118s 118s 118s 118s Target id: _atom_type_scat.dispersion 118s Found explicit loop category alias: s for atom_type_scat 118s Target id: _cell.convert_uij_to_betaij 118s Found explicit loop category alias: c for cell 118s Target id: _space_group_symop.r 118s Target id: _atom_sites_cartn_transform.mat_23 118s Target id: _atom_sites_cartn_transform.mat_31 118s Target id: _refln.b_meas 118s Target id: _atom_type_scat.cromer_mann_coeffs 118s Found explicit loop category alias: t for atom_type_scat 118s Target id: geom_contact 118s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 118s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 118s print('names in cat = %s' % repr(__pyallitems)) 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('names in cat -> %s' % repr(__pycitems)) 118s if len(__pycitems)==0: 118s __pydummy = ciffile['_model_site.label'] 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('After category creation, names in cat ->' + repr(__pycitems)) 118s 118s __loop_range1 = range(len(ciffile[__pycitems[0]])) 118s for __pi1 in __loop_range1: 118s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 118s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 118s 118s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 118s print('names in cat = %s' % repr(__pyallitems)) 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('names in cat -> %s' % repr(__pycitems)) 118s if len(__pycitems)==0: 118s __pydummy = ciffile['_model_site.label'] 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('After category creation, names in cat ->' + repr(__pycitems)) 118s 118s __loop_range2 = range(len(ciffile[__pycitems[0]])) 118s for __pi2 in __loop_range2: 118s if ciffile["_model_site.symop"][__pi2]!='1_555': 118s continue 118s 118s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 118s 118s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 118s 118s label = ciffile["_model_site.label"][__pi2] 118s 118s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 118s print('names in cat = %s' % repr(__pyallitems)) 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('names in cat -> %s' % repr(__pycitems)) 118s if len(__pycitems)==0: 118s __pydummy = ciffile['_space_group_symop.id'] 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('After category creation, names in cat ->' + repr(__pycitems)) 118s 118s __loop_range3 = range(len(ciffile[__pycitems[0]])) 118s for ns in __loop_range3: 118s 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]) 118s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 118s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 118s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 118s tran = list( StarList([i,j,k])) 118s bxyz = drel_runtime.drel_add(axyz,tran) 118s 118s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 118s 118s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 118s 118s if dradc: 118s continue 118s 118s 118s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 118s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 118s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 118s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 118s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 118s 118s 118s 118s 118s 118s 118s 118s 118s 118s 118s 118s 118s Target id: _refln.f_meas 118s Target id: _atom_type_scat.hi_ang_fox_coeffs 118s Found explicit loop category alias: t for atom_type_scat 118s Target id: _geom_hbond.distance_ha 118s Found explicit loop category alias: g for geom_hbond 118s Found category used as item tag: subscribing 118s Set sub_subject to atom_site 118s Found category used as item tag: subscribing 118s Set sub_subject to atom_site 118s Target id: _model_site.radius_contact 118s Found explicit loop category alias: m for model_site 118s Found category used as item tag: subscribing 118s Set sub_subject to atom_type 118s Target id: _refln.hkl 118s Found explicit loop category alias: r for refln 118s Target id: _refln.form_factor_table 118s Found explicit loop category alias: r for refln 118s Target id: _atom_sites_fract_transform.vector 118s Found explicit loop category alias: t for atom_sites_fract_transform 118s Target id: _refln.f_complex 118s Found explicit loop category alias: r for refln 118s Found category used as item tag: subscribing 118s Set sub_subject to atom_type_scat 118s Target id: _refln.a_calc 118s Target id: _refine_ls.f_calc_precision 118s Target id: _refln.f_calc 118s Target id: _cell_measurement_refln.hkl 118s Found explicit loop category alias: c for cell_measurement_refln 118s Target id: _cell.reciprocal_orthogonal_matrix 118s Target id: _cell.vector_b 118s Target id: _diffrn_standard_refln.hkl 118s Found explicit loop category alias: d for diffrn_standard_refln 118s Target id: _diffrn_refln.hkl 118s Found explicit loop category alias: a for diffrn_refln 118s Target id: _atom_sites_cartn_transform.vector 118s Target id: _atom_site.type_symbol 118s Target id: _cell.reciprocal_angle_alpha 118s Found explicit loop category alias: c for cell 118s Target id: _model_site.adp_matrix_beta 118s Found explicit loop category alias: m for model_site 118s Set sub_subject to atom_site 118s Set sub_subject to space_group_symop 118s Target id: _cell.convert_uiso_to_uij 118s Found explicit loop category alias: c for cell 118s Target id: _atom_sites_cartn_transform.mat_32 118s Target id: _atom_site_aniso.matrix_b 118s Found explicit loop category alias: a for atom_site_aniso 118s Target id: geom_bond 118s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 118s dmin = ciffile['_geom.bond_distance_min'] 118s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 118s print('names in cat = %s' % repr(__pyallitems)) 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('names in cat -> %s' % repr(__pycitems)) 118s if len(__pycitems)==0: 118s __pydummy = ciffile['_model_site.label'] 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('After category creation, names in cat ->' + repr(__pycitems)) 118s 118s __loop_range1 = range(len(ciffile[__pycitems[0]])) 118s for i in __loop_range1: 118s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 118s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 118s print('names in cat = %s' % repr(__pyallitems)) 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('names in cat -> %s' % repr(__pycitems)) 118s if len(__pycitems)==0: 118s __pydummy = ciffile['_model_site.label'] 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('After category creation, names in cat ->' + repr(__pycitems)) 118s 118s __loop_range2 = range(len(ciffile[__pycitems[0]])) 118s for j in __loop_range2: 118s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 118s continue 118s 118s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 118s 118s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 118s continue 118s 118s 118s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 118s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 118s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 118s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 118s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 118s 118s 118s 118s 118s 118s 118s Target id: _cell.reciprocal_length_c 118s Target id: _model_site.cartn_xyz 118s Found explicit loop category alias: m for model_site 118s Target id: _atom_type.key 118s Target id: _atom_site.fract_xyz 118s Found explicit loop category alias: a for atom_site 118s Target id: _cell.reciprocal_length_a 118s Target id: _geom_contact.distance 118s Found explicit loop category alias: c for geom_contact 118s Found category used as item tag: subscribing 118s Set sub_subject to atom_site 118s Target id: _atom_sites_cartn_transform.mat_12 118s Target id: _display_colour.rgb 118s Found explicit loop category alias: c for display_colour 118s Target id: _space_group_symop.seitz_matrix 118s Target id: _exptl_crystal.density_diffrn 118s Target id: atom_type 118s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 118s typelist = list() 118s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 118s print('names in cat = %s' % repr(__pyallitems)) 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('names in cat -> %s' % repr(__pycitems)) 118s if len(__pycitems)==0: 118s __pydummy = ciffile['_atom_site.label'] 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('After category creation, names in cat ->' + repr(__pycitems)) 118s 118s __loop_range1 = range(len(ciffile[__pycitems[0]])) 118s for __pi1 in __loop_range1: 118s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 118s if type not in typelist: 118s typelist = drel_runtime.aug_append(typelist,type) 118s 118s 118s 118s for type in copy(typelist): 118s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 118s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 118s 118s 118s 118s Target id: _diffrn_reflns.limit_max 118s Found explicit loop category alias: t for diffrn_reflns 118s Target id: _cell.metric_tensor 118s Found explicit loop category alias: c for cell 118s Target id: _atom_type_scat.dispersion_imag 118s Found explicit loop category alias: q for atom_type_scat 118s Target id: _diffrn_reflns_transf_matrix.tij 118s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 118s Target id: _model_site.fract_xyz 118s Found explicit loop category alias: m for model_site 118s Found category used as item tag: subscribing 118s Set sub_subject to atom_site 118s Target id: _model_site.adp_eigen_system 118s Target id: _atom_type_scat.dispersion_real 118s Found explicit loop category alias: q for atom_type_scat 118s Target id: _atom_type.radius_contact 118s Target id: _atom_sites_cartn_transform.matrix 118s Target id: _cell.vector_c 118s Target id: _refln.phase_calc 118s Target id: _geom_hbond.angle_dha 118s Found explicit loop category alias: a for geom_hbond 118s Found category used as item tag: subscribing 118s Set sub_subject to atom_site 118s Target id: geom_torsion 118s Syntax error at position 1410, line 9223 token =, value = 118s Surrounding text: .atom_site_label_1 = m1.label 118s .atom_site_label_2 *= m2.label 118s .atom_site_label_3 = m3.label 118s 118s Syntax error in method for geom_torsion; leaving as is 118s ("", 'SyntaxError()') 118s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 118s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 118s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 118s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 118s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 118s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 118s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 118s tok = call_errorfunc(self.errorfunc, errtoken, self) 118s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 118s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 118s r = errorfunc(token) 118s ^^^^^^^^^^^^^^^^ 118s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 118s raise SyntaxError 118s None 118s Target id: _cell.reciprocal_vector_a 118s Found explicit loop category alias: c for cell 118s Target id: _refine_diff.density_rms 118s Target id: _refln.f_squared_meas 118s Target id: _space_group_symop.rt 118s Target id: _cell.reciprocal_metric_tensor 118s Found explicit loop category alias: c for cell 118s Target id: _atom_site.site_symmetry_multiplicity 118s Found explicit loop category alias: a for atom_site 118s Target id: _atom_site.cartn_xyz 118s Found explicit loop category alias: a for atom_site 118s Target id: _atom_site.tensor_beta 118s Found explicit loop category alias: a for atom_site 118s Target id: _diffrn_orient_matrix.ubij 118s Found explicit loop category alias: o for diffrn_orient_matrix 118s Target id: _space_group.crystal_system 118s Target id: _cell.reciprocal_vector_c 118s Found explicit loop category alias: c for cell 118s Target id: _space_group_symop.t 118s Target id: _refln.f_squared_meas_su 118s Target id: _atom_sites_cartn_transform.mat_11 118s Target id: _atom_sites_cartn_transform.mat_21 118s Target id: _refine_ls.r_factor_all 118s Target id: _reflns.limit_min 118s Found explicit loop category alias: t for reflns 118s Target id: _refine_diff.density_max 118s Target id: _atom_sites_cartn_transform.mat_33 118s Target id: _diffrn_reflns.limit_min 118s Found explicit loop category alias: t for diffrn_reflns 118s Target id: _atom_sites_cartn_transform.mat_13 118s Target id: _space_group.multiplicity 118s Target id: _model_site.radius_bond 118s Found explicit loop category alias: m for model_site 118s Found category used as item tag: subscribing 118s Set sub_subject to atom_type 118s Target id: _cell.atomic_mass 118s Target id: _refln.sin_theta_over_lambda 118s Found explicit loop category alias: r for refln 118s Target id: _atom_site_aniso.matrix_u 118s Found explicit loop category alias: a for atom_site_aniso 118s Target id: _refln.f_squared_calc 118s Target id: _diffrn_orient_refln.hkl 118s Found explicit loop category alias: a for diffrn_orient_refln 118s Target id: _atom_site_aniso.type_symbol 118s Target id: _cell.reciprocal_length_b 118s Target id: _atom_sites_fract_transform.matrix 118s Found explicit loop category alias: a for atom_sites_fract_transform 118s Target id: _geom_hbond.distance_da 118s Found explicit loop category alias: g for geom_hbond 118s Found category used as item tag: subscribing 118s Set sub_subject to atom_site 118s Found category used as item tag: subscribing 118s Set sub_subject to atom_site 118s Target id: _atom_sites_cartn_transform.mat_22 118s Target id: _exptl_crystal_face.hkl 118s Found explicit loop category alias: f for exptl_crystal_face 118s Target id: _cell.reciprocal_vector_b 118s Found explicit loop category alias: c for cell 118s Target id: _refln.d_spacing 118s Target id: model_site 118s Found category used as item tag: subscribing 118s Set sub_subject to atom_type 118s Found category used as item tag: subscribing 118s Set sub_subject to atom_type 118s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 118s atomlist = list() 118s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 118s print('names in cat = %s' % repr(__pyallitems)) 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('names in cat -> %s' % repr(__pycitems)) 118s if len(__pycitems)==0: 118s __pydummy = ciffile['_atom_site.label'] 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('After category creation, names in cat ->' + repr(__pycitems)) 118s 118s __loop_range1 = range(len(ciffile[__pycitems[0]])) 118s for __pi1 in __loop_range1: 118s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 118s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 118s 118s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 118s 118s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 118s 118s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 118s 118s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 118s 118s 118s molelist = list() 118s dmin = ciffile['_geom.bond_distance_min'] 118s m = 0 118s n = 0 118s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 118s if m1!=0: 118s continue 118s 118s m = drel_runtime.aug_add(m,1) 118s 118s n = drel_runtime.aug_add(n,1) 118s 118s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 118s 118s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 118s 118s while True: 118s connect = "no" 118s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 118s if m2!=m: 118s continue 118s 118s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 118s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 118s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 118s print('names in cat = %s' % repr(__pyallitems)) 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('names in cat -> %s' % repr(__pycitems)) 118s if len(__pycitems)==0: 118s __pydummy = ciffile['_space_group_symop.id'] 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('After category creation, names in cat ->' + repr(__pycitems)) 118s 118s __loop_range2 = range(len(ciffile[__pycitems[0]])) 118s for ns in __loop_range2: 118s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 118s bxyz,tran = Closest( axyz,a2,ciffile) 118s 118s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 118s 118s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 118s 118s 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 }"] 118s 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 }'] 118s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 118s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 118s def Symop (n,t,ciffile): 118s d = drel_runtime.drel_add(t,5) 118s 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])) 118s 118s 118s return Symop 118s 118s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 118s def SymKey (s,ciffile): 118s if s=='.': 118s n = 1 118s 118s else: 118s n = int( s[0]) 118s 118s SymKey = n 118s 118s 118s return SymKey 118s 118s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 118s def SymLat (s,ciffile): 118s if s[0]==' ': 118s v = StarList([5,5,5]) 118s 118s else: 118s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 118s 118s SymLat = numpy.subtract(v,5) 118s 118s 118s return SymLat 118s 118s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 118s def Closest (v,w,ciffile): 118s d = numpy.subtract(v,w) 118s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 118s 118s Closest = list( [drel_runtime.drel_add(v,t),t]) 118s 118s 118s return Closest 118s 118s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 118s def AtomType (s,ciffile): 118s m = len( s) 118s n = 1 118s 118s if m>1 and s[1] not in '0123456789': 118s n = 2 118s 118s 118s if m>2 and s[2] in '+-': 118s n = 3 118s 118s 118s if m>3 and s[3] in '+-': 118s n = 4 118s 118s 118s AtomType = s[0:n] 118s 118s 118s return AtomType 118s 118s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 118s def SeitzFromJones (j,ciffile): 118s joneschrs = "123456xyz/,+- " 118s 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') 118s 118s axis = 0 118s 118s sign = 1 118s 118s inum = 0 118s 118s for i in range(0,numpy.subtract(len( j),1)+1,1): 118s c = j[i] 118s if c not in joneschrs: 118s print( 'illegal char in symmetry xyz') 118s 118s 118s if c==' ': 118s continue 118s 118s 118s if c==',': 118s axis = drel_runtime.aug_add(axis,1) 118s inum = 0 118s 118s sign = 1 118s 118s 118s elif c=='+': 118s sign = drel_runtime.drel_dot(+1,1) 118s 118s elif c=='-': 118s sign = drel_runtime.drel_dot(-1,1) 118s 118s elif c=='x': 118s s[axis,0] = sign 118s 118s elif c=='y': 118s s[axis,1] = sign 118s 118s elif c=='z': 118s s[axis,2] = sign 118s 118s else: 118s if inum==0: 118s m = int( c) 118s 118s if inum==1 and c!='/': 118s print( 'illegal num in symmetry xyz') 118s 118s 118s if inum==2: 118s n = int( c) 118s if n==5: 118s print( 'illegal translation in symmetry xyz') 118s 118s 118s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 118s 118s sign = 1 118s 118s 118s 118s inum = drel_runtime.aug_add(inum,1) 118s 118s 118s 118s 118s 118s SeitzFromJones = s 118s 118s 118s return SeitzFromJones 118s 118s Set sub_subject to space_group_symop 118s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 118s def SymEquiv (c,x,ciffile): 118s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 118s 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)) 118s 118s 118s return SymEquiv 118s 118s All recursive calls will set allow_defaults to False 118s Recursion watch: call stack: ['model_site'] 118s Aliases for model_site: [] 118s **Tried pullbacks, obtained for MODEL {} 118s Executing function for model_site: 118s names in cat = {'_atom_site.type_symbol', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site.fract_z', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.label_component_3', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.label_component_0', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label_component_2', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site.description', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.adp_type', '_atom_site.calc_flag', '_atom_site.Cartn_x', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11'} 118s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site.fract_z', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.label', '_atom_site.adp_type'] 118s _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)'] 118s Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] 118s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 118s Executing function for _atom_site.fract_xyz: 118s _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)'] 118s _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)'] 118s _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)'] 118s Function passed variables 0.5505 0.6374 0.1605 118s Function passed variables 0.4009 0.5162 0.229 118s Function passed variables 0.2501 0.5707 0.6014 118s Function passed variables 0.417 0.693 0.4954 118s Function passed variables 0.3145 0.6704 0.6425 118s Function passed variables 0.2789 0.7488 0.8378 118s Function passed variables 0.3417 0.8529 0.8859 118s Function passed variables 0.4445 0.8778 0.7425 118s Function passed variables 0.4797 0.7975 0.5487 118s Function passed variables 0.4549 0.6092 0.2873 118s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 118s _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)'] 118s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 118s 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']} 118s 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]] 118s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix'] 118s Aliases for _atom_sites_cartn_transform.matrix: [] 118s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 118s Executing function for _atom_sites_cartn_transform.matrix: 118s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11'] 118s Aliases for _atom_sites_cartn_transform.mat_11: [] 118s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 118s Executing function for _atom_sites_cartn_transform.mat_11: 118s _cell.length_a: is_value False provide_value True value '11.520(12)' 118s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 118s Multiply 11.52 and 0.9998942911478927 118s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11', '_cell.reciprocal_angle_gamma'] 118s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 118s Executing function for _cell.reciprocal_angle_gamma: 118s _cell.angle_alpha: is_value False provide_value True value '90.00000' 118s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 118s Multiply 6.123233995736766e-17 and -0.014539825647274367 118s _cell.angle_gamma: is_value False provide_value True value '90.00000' 118s _cell.angle_alpha: is_value False provide_value True value '90.00000' 118s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 118s Multiply 1.0 and 0.9998942911478927 118s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 118s Multiply 11.518782234023725 and 1.0 118s Set _atom_sites_cartn_transform.mat_11 to derived value 11.518782234023725 118s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_12'] 118s Aliases for _atom_sites_cartn_transform.mat_12: [] 118s Executing function for _atom_sites_cartn_transform.mat_12: 118s Set _atom_sites_cartn_transform.mat_12 to derived value 0.0 118s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_13'] 118s Aliases for _atom_sites_cartn_transform.mat_13: [] 118s Executing function for _atom_sites_cartn_transform.mat_13: 118s Set _atom_sites_cartn_transform.mat_13 to derived value 0.0 118s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_21'] 118s Aliases for _atom_sites_cartn_transform.mat_21: [] 118s Executing function for _atom_sites_cartn_transform.mat_21: 118s _cell.length_a: is_value False provide_value True value '11.520(12)' 118s Multiply -1 and 11.52 118s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 118s Multiply -11.52 and 0.9998942911478927 118s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 118s Multiply -11.518782234023725 and -1.6081226496766364e-16 118s Set _atom_sites_cartn_transform.mat_21 to derived value 1.8523614607226397e-15 118s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_22'] 118s Aliases for _atom_sites_cartn_transform.mat_22: [] 118s Executing function for _atom_sites_cartn_transform.mat_22: 118s _cell.length_b: is_value False provide_value True value '11.210(11)' 118s _cell.angle_alpha: is_value False provide_value True value '90.00000' 118s Multiply 11.21 and 1.0 118s Set _atom_sites_cartn_transform.mat_22 to derived value 11.21 118s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_23'] 118s Aliases for _atom_sites_cartn_transform.mat_23: [] 118s Executing function for _atom_sites_cartn_transform.mat_23: 118s Set _atom_sites_cartn_transform.mat_23 to derived value 0.0 118s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_31'] 118s Aliases for _atom_sites_cartn_transform.mat_31: [] 118s Executing function for _atom_sites_cartn_transform.mat_31: 118s _cell.length_a: is_value False provide_value True value '11.520(12)' 118s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 118s Multiply 11.52 and -0.014539825647274367 118s Set _atom_sites_cartn_transform.mat_31 to derived value -0.1674987914566007 118s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_32'] 118s Aliases for _atom_sites_cartn_transform.mat_32: [] 118s Executing function for _atom_sites_cartn_transform.mat_32: 118s _cell.length_b: is_value False provide_value True value '11.210(11)' 118s _cell.angle_alpha: is_value False provide_value True value '90.00000' 118s Multiply 11.21 and 6.123233995736766e-17 118s Set _atom_sites_cartn_transform.mat_32 to derived value 6.864145309220915e-16 118s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_33'] 118s Aliases for _atom_sites_cartn_transform.mat_33: [] 118s Executing function for _atom_sites_cartn_transform.mat_33: 118s _cell.length_c: is_value False provide_value True value '4.920(5)' 118s Set _atom_sites_cartn_transform.mat_33 to derived value 4.92 118s 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]] 118s 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] 118s Recursion watch: call stack: ['model_site', '_atom_site.type_symbol'] 118s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 118s Executing function for _atom_site.type_symbol: 118s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 118s Function passed variables 'o1' 118s Function passed variables 'o2' 118s Function passed variables 'o3' 118s Function passed variables 'c1' 118s Function passed variables 'c2' 118s Function passed variables 'c3' 118s Function passed variables 'c4' 118s Function passed variables 'c5' 118s Function passed variables 'c6' 118s Function passed variables 'c7' 118s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 118s _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)'] 118s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 118s 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']} 118s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 118s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 118s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 118s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 118s Keyed packet: ['o', 0, 15.999, 12.0] 118s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 118s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 118s _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'] 118s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 118s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 118s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 118s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 118s Derivation of _atom_type.radius_bond failed, None returned 118s Warning: no way of deriving item model_site, allow_defaults is False 118s All recursive calls will set allow_defaults to True 118s Recursion watch: call stack: ['model_site'] 118s Aliases for model_site: [] 118s **Tried pullbacks, obtained for MODEL {} 118s Executing function for model_site: 118s names in cat = {'_atom_site.type_symbol', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site.fract_z', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.label_component_3', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.label_component_0', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label_component_2', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site.description', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.adp_type', '_atom_site.calc_flag', '_atom_site.Cartn_x', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11'} 118s names in cat -> ['_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site.fract_z', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.U_33', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.label', '_atom_site.adp_type'] 118s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 118s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 118s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 118s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 118s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 118s Keyed packet: ['o', 0, 15.999, 12.0] 118s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 118s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 118s _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'] 118s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 118s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 118s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 118s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 118s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell'] 118s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 118s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 118s 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']} 118s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 118s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 118s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 118s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 118s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74] 118s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 118s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 118s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 118s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 118s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 118s Keyed packet: ['o', 0, 15.999, 12.0, 0.74] 118s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 118s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 118s _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'] 118s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 118s Recursion watch: call stack: ['model_site', '_atom_type.radius_contact'] 118s Aliases for _atom_type.radius_contact: [('_atom_type.radius_contact', ['_atom_type.radius_contact', '_atom_type_radius_contact'])] 118s Executing function for _atom_type.radius_contact: 118s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 118s Function passed variables 0.74 118s Function passed variables 0.77 118s Function passed variables 0.37 118s Adding _atom_type.radius_contact, found pre-existing names: ['_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell'] 118s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 118s Turning [0.74, 0.77, 0.37] into string 118s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 118s 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']} 118s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 118s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 118s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 118s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 118s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 118s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 118s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 118s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 118s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 118s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 118s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 118s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 118s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 118s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 118s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 118s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 118s _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'] 118s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 118s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 118s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 118s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 118s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 118s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 118s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 118s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 118s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 118s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 118s _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'] 118s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 118s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 118s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 118s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 118s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 118s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 118s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 118s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 118s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 118s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 118s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 118s _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'] 118s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 118s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 118s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 118s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 118s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 118s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 118s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 118s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 118s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 118s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 118s _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'] 118s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 118s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 118s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 118s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 118s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 118s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 118s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 118s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 118s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 118s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 118s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 118s _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'] 118s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 118s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 118s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 118s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 118s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 118s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 118s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 118s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 118s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 118s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 118s _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'] 118s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 118s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 118s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 118s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 118s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 118s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 118s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 118s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 118s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 118s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 118s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 118s _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'] 118s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 118s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 118s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 118s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 118s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 118s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 118s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 118s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 118s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 118s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 118s _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'] 118s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 118s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 118s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 118s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 118s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 118s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 118s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 118s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 118s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 118s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 118s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 118s _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'] 118s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 118s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 118s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 118s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 118s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 118s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 118s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 118s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 118s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 118s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 118s _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'] 118s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 118s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 118s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 118s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 118s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 118s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 118s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 118s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 118s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 118s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 118s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 118s _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'] 118s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 118s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 118s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 118s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 118s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 118s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 118s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 118s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 118s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 118s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 118s _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'] 118s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 118s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 118s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 118s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 118s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 118s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 118s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 118s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 118s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 118s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 118s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 118s _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'] 118s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 118s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 118s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 118s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 118s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 118s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 118s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 118s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 118s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 118s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 118s _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'] 118s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 118s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 118s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 118s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 118s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 118s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 118s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 118s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 118s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 118s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 118s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 118s _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'] 118s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 118s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 118s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']: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. 118s 118s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 118s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 118s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 118s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 118s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 118s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 118s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 118s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 118s _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'] 118s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 118s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 118s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 118s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 118s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 118s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 118s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 118s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 118s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 118s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 118s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 118s _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'] 118s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 118s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 118s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 118s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 118s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 118s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 118s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 118s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 118s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 118s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 118s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 118s _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'] 118s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 118s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 118s Recursion watch: call stack: ['model_site', '_geom.bond_distance_min'] 118s Aliases for _geom.bond_distance_min: [('_geom.bond_distance_min', ['_geom.bond_distance_min'])] 118s **Tried pullbacks, obtained for geom {} 118s Set _geom.bond_distance_min to derived value 0.2 118s 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]] 118s Recursion watch: call stack: ['model_site', '_geom.bond_distance_incr'] 118s Aliases for _geom.bond_distance_incr: [('_geom.bond_distance_incr', ['_geom.bond_distance_incr'])] 118s Set _geom.bond_distance_incr to derived value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.operation_xyz'] 118s _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'] 118s Recursion watch: call stack: ['model_site', '_space_group_symop.r'] 118s Aliases for _space_group_symop.r: [] 118s Executing function for _space_group_symop.r: 118s Recursion watch: call stack: ['model_site', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 118s Aliases for _space_group_symop.seitz_matrix: [] 118s Executing function for _space_group_symop.seitz_matrix: 118s _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'] 118s Function passed variables '+x,+y,+z' 118s Multiply 1 and 1 118s Multiply 1 and 1 118s Multiply 1 and 1 118s Function passed variables '1/2-x,1/2+y,-z' 118s Multiply 1 and 1 118s Multiply -1 and 1 118s Multiply 1 and 1 118s Multiply 1 and 1 118s Multiply -1 and 1 118s Function passed variables '-x,-y,-z' 118s Multiply -1 and 1 118s Multiply -1 and 1 118s Multiply -1 and 1 118s Function passed variables '1/2+x,1/2-y,+z' 118s Multiply 1 and 1 118s Multiply 1 and 1 118s Multiply 1 and 1 118s Multiply -1 and 1 118s Multiply 1 and 1 118s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 118s _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'] 118s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 118s 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']} 118s 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]]] 118s 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]] 118s 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]] 118s 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]] 118s 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]] 118s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 118s _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]]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s 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']} 118s 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]]] 118s 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]) 118s Recursion watch: call stack: ['model_site', '_space_group_symop.t'] 118s Aliases for _space_group_symop.t: [] 118s Executing function for _space_group_symop.t: 118s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 118s Function passed variables array([[1., 0., 0., 0.], 118s [0., 1., 0., 0.], 118s [0., 0., 1., 0.], 118s [0., 0., 0., 1.]]) 118s Function passed variables array([[-1. , 0. , 0. , 0.5], 118s [ 0. , 1. , 0. , 0.5], 118s [ 0. , 0. , -1. , 0. ], 118s [ 0. , 0. , 0. , 1. ]]) 118s Function passed variables array([[-1., 0., 0., 0.], 118s [ 0., -1., 0., 0.], 118s [ 0., 0., -1., 0.], 118s [ 0., 0., 0., 1.]]) 118s Function passed variables array([[ 1. , 0. , 0. , 0.5], 118s [ 0. , -1. , 0. , 0.5], 118s [ 0. , 0. , 1. , 0. ], 118s [ 0. , 0. , 0. , 1. ]]) 118s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 118s _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]]] 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s 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']} 118s 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]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s 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]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s 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]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s 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]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s 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]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s 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]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s 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]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s 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]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s 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]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s 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]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., 1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[-1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[ 1., 0., 0.], 118s [ 0., -1., 0.], 118s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 118s _geom.bond_distance_incr: is_value True provide_value True value 0.2 118s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 118s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 118s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 118s Multiply array([[1., 0., 0.], 118s [0., 1., 0.], 118s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 118s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 118s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 119s 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]] 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 119s 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]] 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 119s 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]] 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 119s 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]] 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 119s 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]] 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 119s 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]] 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 119s 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]] 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 119s 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]] 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 119s 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]] 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 119s _geom.bond_distance_incr: is_value True provide_value True value 0.2 119s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 119s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 119s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[1., 0., 0.], 119s [0., 1., 0.], 119s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., 1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[-1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 119s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 119s Multiply array([[ 1., 0., 0.], 119s [ 0., -1., 0.], 119s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 119s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 119s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 119s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 119s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 119s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 119s Adding _model_site.label, found pre-existing names: [] 119s _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'] 119s _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'] 119s _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'] 119s 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']} 119s Adding _model_site.symop, found pre-existing names: ['_model_site.label'] 119s _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'] 119s _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'] 119s 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']} 119s Adding _model_site.fract_xyz, found pre-existing names: ['_model_site.label', '_model_site.symop'] 119s _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'] 119s _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]] 119s 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']} 119s Adding _model_site.Cartn_xyz, found pre-existing names: ['_model_site.label', '_model_site.fract_xyz', '_model_site.symop'] 119s _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'] 119s _model_site.Cartn_xyz: is_value False provide_value True value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 119s 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']} 119s Adding _model_site.radius_bond, found pre-existing names: ['_model_site.label', '_model_site.cartn_xyz', '_model_site.fract_xyz', '_model_site.symop'] 119s _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'] 119s _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] 119s 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']} 119s Adding _model_site.radius_contact, found pre-existing names: ['_model_site.label', '_model_site.cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.symop'] 119s _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'] 119s _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] 119s 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']} 119s Adding _model_site.index, found pre-existing names: ['_model_site.label', '_model_site.radius_contact', '_model_site.cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.symop'] 119s _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'] 119s _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] 119s 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']} 119s Adding _model_site.mole_index, found pre-existing names: ['_model_site.label', '_model_site.radius_contact', '_model_site.cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.symop', '_model_site.index'] 119s _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'] 119s _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] 119s 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']} 119s Fixing item order for [] 119s 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]} 119s **Updated block: 119s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 119s _chemical_formula.weight: is_value False provide_value False value '132.07' 119s _space_group.crystal_system: is_value False provide_value False value 'monoclinic' 119s _space_group.name_h-m_full: is_value False provide_value False value 'P_1_21/a_1' 119s _space_group.name_hall: is_value False provide_value False value '-p_2yab' 119s _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'] 119s _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]]] 119s _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]]] 119s _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]] 119s _cell.length_a: is_value False provide_value False value '11.520(12)' 119s _cell.length_b: is_value False provide_value False value '11.210(11)' 119s _cell.length_c: is_value False provide_value False value '4.920(5)' 119s _cell.angle_alpha: is_value False provide_value False value '90.00000' 119s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 119s _cell.angle_gamma: is_value False provide_value False value '90.00000' 119s _cell.volume: is_value False provide_value False value '635.3' 119s _cell.formula_units_z: is_value False provide_value False value '4' 119s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 119s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 119s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 119s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 119s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 119s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 119s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 119s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 119s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 119s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 119s Turning [0.74, 0.77, 0.37] into string 119s _atom_type.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.62] 119s Turning [1.99, 2.02, 1.62] into string 119s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 119s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 119s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 119s _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'] 119s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 119s _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)'] 119s _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)'] 119s _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)'] 119s _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)'] 119s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 119s _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'] 119s _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]] 119s _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 119s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 119s _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)'] 119s _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)'] 119s _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)'] 119s _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)'] 119s _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)'] 119s _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)'] 119s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 119s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 119s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 119s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 119s _refln.f_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 119s _cell.reciprocal_angle_gamma: is_value True provide_value False value 90.00000000000001 119s Turning 90.00000000000001 into string 119s _atom_sites_cartn_transform.mat_11: is_value True provide_value False value 11.518782234023725 119s Turning 11.518782234023725 into string 119s _atom_sites_cartn_transform.mat_12: is_value True provide_value False value 0.0 119s Turning 0.0 into string 119s _atom_sites_cartn_transform.mat_13: is_value True provide_value False value 0.0 119s Turning 0.0 into string 119s _atom_sites_cartn_transform.mat_21: is_value True provide_value False value 1.8523614607226397e-15 119s Turning 1.8523614607226397e-15 into string 119s _atom_sites_cartn_transform.mat_22: is_value True provide_value False value 11.21 119s Turning 11.21 into string 119s _atom_sites_cartn_transform.mat_23: is_value True provide_value False value 0.0 119s Turning 0.0 into string 119s _atom_sites_cartn_transform.mat_31: is_value True provide_value False value -0.1674987914566007 119s Turning -0.1674987914566007 into string 119s _atom_sites_cartn_transform.mat_32: is_value True provide_value False value 6.864145309220915e-16 119s Turning 6.864145309220915e-16 into string 119s _atom_sites_cartn_transform.mat_33: is_value True provide_value False value 4.92 119s Turning 4.92 into string 119s _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]] 119s _geom.bond_distance_min: is_value True provide_value False value 0.2 119s Turning 0.2 into string 119s _geom.bond_distance_incr: is_value True provide_value False value 0.2 119s Turning 0.2 into string 119s _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'] 119s _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'] 119s _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]] 119s _model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 119s _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] 119s 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 119s _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] 119s 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 119s _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] 119s Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string 119s _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] 119s Turning [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] into string 119s 119s _chemical_formula.sum 'C7 H6 O3' 119s _chemical_formula.weight 132.07 119s _space_group.crystal_system monoclinic 119s _space_group.name_H-M_full P_1_21/a_1 119s _space_group.name_Hall -p_2yab 119s loop_ 119s _space_group_symop.operation_xyz 119s _space_group_symop.seitz_matrix 119s _space_group_symop.r 119s _space_group_symop.t 119s '+x,+y,+z' [[1.0 0.0 0.0 0.0] 119s [0.0 1.0 0.0 0.0] 119s [0.0 0.0 1.0 0.0] 119s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 119s [0.0 1.0 0.0] 119s [0.0 0.0 1.0]] [0.0 0.0 0.0] 119s '1/2-x,1/2+y,-z' [[-1.0 0.0 0.0 0.5] 119s [0.0 1.0 0.0 0.5] 119s [0.0 0.0 -1.0 0.0] 119s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 119s [0.0 1.0 0.0] 119s [0.0 0.0 -1.0]] [0.5 0.5 0.0] 119s '-x,-y,-z' [[-1.0 0.0 0.0 0.0] 119s [0.0 -1.0 0.0 0.0] 119s [0.0 0.0 -1.0 0.0] 119s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 119s [0.0 -1.0 0.0] 119s [0.0 0.0 -1.0]] [0.0 0.0 0.0] 119s '1/2+x,1/2-y,+z' [[1.0 0.0 0.0 0.5] 119s [0.0 -1.0 0.0 0.5] 119s [0.0 0.0 1.0 0.0] 119s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 119s [0.0 -1.0 0.0] 119s [0.0 0.0 1.0]] [0.5 0.5 0.0] 119s _cell.length_a 11.520(12) 119s _cell.length_b 11.210(11) 119s _cell.length_c 4.920(5) 119s _cell.angle_alpha 90.00000 119s _cell.angle_beta 90.8331(5) 119s _cell.angle_gamma 90.00000 119s _cell.volume 635.3 119s _cell.formula_units_Z 4 119s _exptl_crystal.density_diffrn 1.444 119s _exptl_crystal.density_meas 1.234 119s _diffrn_radiation.type 'Cu K\a' 119s loop_ 119s _diffrn_radiation_wavelength.id 119s _diffrn_radiation_wavelength.value 119s lambda1 1.5418 119s loop_ 119s _atom_type.symbol 119s _atom_type.oxidation_number 119s _atom_type.atomic_mass 119s _atom_type.number_in_cell 119s _atom_type.radius_bond 119s _atom_type.radius_contact 119s O 0 15.999 12 0.74 1.99 119s C 0 12.011 28 0.77 2.02 119s H 0 1.008 24 0.37 1.62 119s loop_ 119s _atom_type_scat.symbol 119s _atom_type_scat.dispersion_real 119s _atom_type_scat.dispersion_imag 119s _atom_type_scat.source 119s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 119s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 119s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 119s loop_ 119s _atom_site.label 119s _atom_site.fract_x 119s _atom_site.fract_y 119s _atom_site.fract_z 119s _atom_site.U_iso_or_equiv 119s _atom_site.adp_type 119s _atom_site.occupancy 119s _atom_site.fract_xyz 119s _atom_site.type_symbol 119s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 119s [0.5505 0.6374 0.1605] o 119s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 [0.4009 0.5162 0.229] o 119s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 [0.2501 0.5707 0.6014] o 119s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 [0.417 0.693 0.4954] c 119s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 [0.3145 0.6704 0.6425] c 119s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 [0.2789 0.7488 0.8378] c 119s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 [0.3417 0.8529 0.8859] c 119s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 [0.4445 0.8778 0.7425] c 119s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 [0.4797 0.7975 0.5487] c 119s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 [0.4549 0.6092 0.2873] c 119s loop_ 119s _atom_site_aniso.label 119s _atom_site_aniso.U_11 119s _atom_site_aniso.U_22 119s _atom_site_aniso.U_33 119s _atom_site_aniso.U_12 119s _atom_site_aniso.U_13 119s _atom_site_aniso.U_23 119s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 119s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 119s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 119s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 119s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 119s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 119s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 119s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 119s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 119s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 119s loop_ 119s _refln.index_h 119s _refln.index_k 119s _refln.index_l 119s _refln.F_meas 119s _refln.F_calc 119s 0 0 3 26.557 23.993 119s 0 1 1 33.109 32.058 119s 1 1 1 9.008 6.604 119s _cell.reciprocal_angle_gamma 90.00000000000001 119s _atom_sites_cartn_transform.mat_11 11.518782234023725 119s _atom_sites_cartn_transform.mat_12 0.0 119s _atom_sites_cartn_transform.mat_13 0.0 119s _atom_sites_cartn_transform.mat_21 1.8523614607226397e-15 119s _atom_sites_cartn_transform.mat_22 11.21 119s _atom_sites_cartn_transform.mat_23 0.0 119s _atom_sites_cartn_transform.mat_31 -0.1674987914566007 119s _atom_sites_cartn_transform.mat_32 6.864145309220915e-16 119s _atom_sites_cartn_transform.mat_33 4.92 119s _atom_sites_cartn_transform.matrix [[11.518782234023725 0.0 0.0] 119s [1.8523614607226397e-15 11.21 0.0] 119s [-0.1674987914566007 6.864145309220915e-16 119s 4.92]] 119s _geom.bond_distance_min 0.2 119s _geom.bond_distance_incr 0.2 119s loop_ 119s _model_site.label 119s _model_site.symop 119s _model_site.fract_xyz 119s _model_site.Cartn_xyz 119s _model_site.radius_bond 119s _model_site.radius_contact 119s _model_site.index 119s _model_site.mole_index 119s o1 1_555 [0.5505 0.6374 0.1605] [6.34108961983006 119s 7.145254000000001 119s 0.6974519153031418] 0.74 1.99 119s 1 1 119s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 119s 1.3373207997663927] 0.77 2.02 2 1 119s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 119s 1.0595297345050492] 0.74 1.99 3 1 119s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 119s 2.3675210039625982] 0.77 2.02 4 1 119s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 119s 3.1084216300868994] 0.77 2.02 5 1 119s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 119s 2.619254829738269] 0.77 2.02 6 1 119s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 119s 2.9169965522567045] 0.74 1.99 7 1 119s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 119s 4.075260587062755] 0.77 2.02 8 1 119s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 119s 3.578646787197542] 0.77 2.02 9 1 119s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 119s 4.30139366295928] 0.77 2.02 10 1 119s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 119s 1.0595297345050492] 0.74 1.99 11 2 119s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 119s 2.9169965522567045] 0.74 1.99 12 3 119s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 119s 2.3675210039625982] 0.77 2.02 13 4 119s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 119s 3.1084216300868994] 0.77 2.02 14 5 119s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 119s 4.075260587062755] 0.77 2.02 15 6 119s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 119s 4.30139366295928] 0.77 2.02 16 7 119s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 119s 3.578646787197542] 0.77 2.02 17 8 119s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 119s 2.619254829738269] 0.77 2.02 18 9 119s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 120s 1.3373207997663927] 0.77 2.02 19 10 . 120s CIF_CORE3.0.06 is a DDLm dictionary 120s Import mode All applied to following frames 120s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 120s COM_VAL1.4.05 is a DDLm dictionary 120s Import mode All applied to following frames 120s [] 120s Loopable cats:[] 120s Expansion list:{} 120s Expansion cat/obj values: {} 120s Keys for categories{} 120s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 120s TEMPL_ATTR1.4.08 is a DDLm dictionary 120s Import mode All applied to following frames 120s [] 120s Loopable cats:[] 120s Expansion list:{} 120s Expansion cat/obj values: {} 120s Keys for categories{} 120s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 120s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 120s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 120s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 120s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 120s Doing full dictionary initialisation 120s Target id: _geom_angle.value 120s Found explicit loop category alias: a for geom_angle 120s Found category used as item tag: subscribing 120s Set sub_subject to atom_site 120s Target id: _refine_diff.density_min 120s Target id: _refln.a_meas 120s Target id: geom_angle 120s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 120s dmin = ciffile['_geom.bond_distance_min'] 120s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 120s print('names in cat = %s' % repr(__pyallitems)) 120s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 120s print('names in cat -> %s' % repr(__pycitems)) 120s if len(__pycitems)==0: 120s __pydummy = ciffile['_model_site.label'] 120s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 120s print('After category creation, names in cat ->' + repr(__pycitems)) 120s 120s __loop_range1 = range(len(ciffile[__pycitems[0]])) 120s for i in __loop_range1: 120s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 120s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 120s print('names in cat = %s' % repr(__pyallitems)) 120s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 120s print('names in cat -> %s' % repr(__pycitems)) 120s if len(__pycitems)==0: 120s __pydummy = ciffile['_model_site.label'] 120s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 120s print('After category creation, names in cat ->' + repr(__pycitems)) 120s 120s __loop_range2 = range(len(ciffile[__pycitems[0]])) 120s for j in __loop_range2: 120s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 120s continue 120s 120s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 120s 120s d1 = numpy.linalg.norm( v1) 120s 120s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 120s continue 120s 120s 120s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 120s 120s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 120s print('names in cat = %s' % repr(__pyallitems)) 120s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 120s print('names in cat -> %s' % repr(__pycitems)) 120s if len(__pycitems)==0: 120s __pydummy = ciffile['_model_site.label'] 120s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 120s print('After category creation, names in cat ->' + repr(__pycitems)) 120s 120s __loop_range3 = range(len(ciffile[__pycitems[0]])) 120s __loop_range3 = [a for a in __loop_range3 if a > j] 120s for k in __loop_range3: 120s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 120s continue 120s 120s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 120s 120s d2 = numpy.linalg.norm( v2) 120s 120s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 120s continue 120s 120s 120s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 120s 120s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 120s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 120s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 120s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 120s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 120s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 120s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 120s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 120s 120s 120s 120s 120s 120s 120s 120s 120s Target id: _atom_type_scat.dispersion 120s Found explicit loop category alias: s for atom_type_scat 120s Target id: _cell.convert_uij_to_betaij 120s Found explicit loop category alias: c for cell 120s Target id: _space_group_symop.r 120s Target id: _atom_sites_cartn_transform.mat_23 120s Target id: _atom_sites_cartn_transform.mat_31 120s Target id: _refln.b_meas 120s Target id: _atom_type_scat.cromer_mann_coeffs 120s Found explicit loop category alias: t for atom_type_scat 120s Target id: geom_contact 120s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 120s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 120s print('names in cat = %s' % repr(__pyallitems)) 120s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 120s print('names in cat -> %s' % repr(__pycitems)) 120s if len(__pycitems)==0: 120s __pydummy = ciffile['_model_site.label'] 120s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 120s print('After category creation, names in cat ->' + repr(__pycitems)) 120s 120s __loop_range1 = range(len(ciffile[__pycitems[0]])) 120s for __pi1 in __loop_range1: 120s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 120s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 120s 120s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 120s print('names in cat = %s' % repr(__pyallitems)) 120s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 120s print('names in cat -> %s' % repr(__pycitems)) 120s if len(__pycitems)==0: 120s __pydummy = ciffile['_model_site.label'] 120s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 120s print('After category creation, names in cat ->' + repr(__pycitems)) 120s 120s __loop_range2 = range(len(ciffile[__pycitems[0]])) 120s for __pi2 in __loop_range2: 120s if ciffile["_model_site.symop"][__pi2]!='1_555': 120s continue 120s 120s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 120s 120s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 120s 120s label = ciffile["_model_site.label"][__pi2] 120s 120s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 120s print('names in cat = %s' % repr(__pyallitems)) 120s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 120s print('names in cat -> %s' % repr(__pycitems)) 120s if len(__pycitems)==0: 120s __pydummy = ciffile['_space_group_symop.id'] 120s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 120s print('After category creation, names in cat ->' + repr(__pycitems)) 120s 120s __loop_range3 = range(len(ciffile[__pycitems[0]])) 120s for ns in __loop_range3: 120s 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]) 120s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 120s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 120s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 120s tran = list( StarList([i,j,k])) 120s bxyz = drel_runtime.drel_add(axyz,tran) 120s 120s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 120s 120s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 120s 120s if dradc: 120s continue 120s 120s 120s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 120s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 120s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 120s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 120s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 120s 120s 120s 120s 120s 120s 120s 120s 120s 120s 120s 120s 120s Target id: _refln.f_meas 120s Target id: _atom_type_scat.hi_ang_fox_coeffs 120s Found explicit loop category alias: t for atom_type_scat 120s Target id: _geom_hbond.distance_ha 120s Found explicit loop category alias: g for geom_hbond 120s Found category used as item tag: subscribing 120s Set sub_subject to atom_site 120s Found category used as item tag: subscribing 120s Set sub_subject to atom_site 120s Target id: _model_site.radius_contact 120s Found explicit loop category alias: m for model_site 120s Found category used as item tag: subscribing 120s Set sub_subject to atom_type 120s Target id: _refln.hkl 120s Found explicit loop category alias: r for refln 120s Target id: _refln.form_factor_table 120s Found explicit loop category alias: r for refln 120s Target id: _atom_sites_fract_transform.vector 120s Found explicit loop category alias: t for atom_sites_fract_transform 120s Target id: _refln.f_complex 120s Found explicit loop category alias: r for refln 120s Found category used as item tag: subscribing 120s Set sub_subject to atom_type_scat 120s Target id: _refln.a_calc 120s Target id: _refine_ls.f_calc_precision 120s Target id: _refln.f_calc 120s Target id: _cell_measurement_refln.hkl 120s Found explicit loop category alias: c for cell_measurement_refln 120s Target id: _cell.reciprocal_orthogonal_matrix 120s Target id: _cell.vector_b 120s Target id: _diffrn_standard_refln.hkl 120s Found explicit loop category alias: d for diffrn_standard_refln 120s Target id: _diffrn_refln.hkl 120s Found explicit loop category alias: a for diffrn_refln 120s Target id: _atom_sites_cartn_transform.vector 120s Target id: _atom_site.type_symbol 120s Target id: _cell.reciprocal_angle_alpha 120s Found explicit loop category alias: c for cell 120s Target id: _model_site.adp_matrix_beta 120s Found explicit loop category alias: m for model_site 120s Set sub_subject to atom_site 120s Set sub_subject to space_group_symop 120s Target id: _cell.convert_uiso_to_uij 120s Found explicit loop category alias: c for cell 120s Target id: _atom_sites_cartn_transform.mat_32 120s Target id: _atom_site_aniso.matrix_b 120s Found explicit loop category alias: a for atom_site_aniso 120s Target id: geom_bond 120s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 120s dmin = ciffile['_geom.bond_distance_min'] 120s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 120s print('names in cat = %s' % repr(__pyallitems)) 120s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 120s print('names in cat -> %s' % repr(__pycitems)) 120s if len(__pycitems)==0: 120s __pydummy = ciffile['_model_site.label'] 120s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 120s print('After category creation, names in cat ->' + repr(__pycitems)) 120s 120s __loop_range1 = range(len(ciffile[__pycitems[0]])) 120s for i in __loop_range1: 120s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 120s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 120s print('names in cat = %s' % repr(__pyallitems)) 120s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 120s print('names in cat -> %s' % repr(__pycitems)) 120s if len(__pycitems)==0: 120s __pydummy = ciffile['_model_site.label'] 120s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 120s print('After category creation, names in cat ->' + repr(__pycitems)) 120s 120s __loop_range2 = range(len(ciffile[__pycitems[0]])) 120s for j in __loop_range2: 120s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 120s continue 120s 120s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 120s 120s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 120s continue 120s 120s 120s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 120s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 120s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 120s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 120s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 120s 120s 120s 120s 120s 120s 120s Target id: _cell.reciprocal_length_c 120s Target id: _model_site.cartn_xyz 120s Found explicit loop category alias: m for model_site 120s Target id: _atom_type.key 120s Target id: _atom_site.fract_xyz 120s Found explicit loop category alias: a for atom_site 120s Target id: _cell.reciprocal_length_a 120s Target id: _geom_contact.distance 120s Found explicit loop category alias: c for geom_contact 120s Found category used as item tag: subscribing 120s Set sub_subject to atom_site 120s Target id: _atom_sites_cartn_transform.mat_12 120s Target id: _display_colour.rgb 120s Found explicit loop category alias: c for display_colour 120s Target id: _space_group_symop.seitz_matrix 120s Target id: _exptl_crystal.density_diffrn 120s Target id: atom_type 120s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 120s typelist = list() 120s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 120s print('names in cat = %s' % repr(__pyallitems)) 120s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 120s print('names in cat -> %s' % repr(__pycitems)) 120s if len(__pycitems)==0: 120s __pydummy = ciffile['_atom_site.label'] 120s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 120s print('After category creation, names in cat ->' + repr(__pycitems)) 120s 120s __loop_range1 = range(len(ciffile[__pycitems[0]])) 120s for __pi1 in __loop_range1: 120s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 120s if type not in typelist: 120s typelist = drel_runtime.aug_append(typelist,type) 120s 120s 120s 120s for type in copy(typelist): 120s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 120s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 120s 120s 120s 120s Target id: _diffrn_reflns.limit_max 120s Found explicit loop category alias: t for diffrn_reflns 120s Target id: _cell.metric_tensor 120s Found explicit loop category alias: c for cell 120s Target id: _atom_type_scat.dispersion_imag 120s Found explicit loop category alias: q for atom_type_scat 120s Target id: _diffrn_reflns_transf_matrix.tij 120s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 120s Target id: _model_site.fract_xyz 120s Found explicit loop category alias: m for model_site 120s Found category used as item tag: subscribing 120s Set sub_subject to atom_site 120s Target id: _model_site.adp_eigen_system 120s Target id: _atom_type_scat.dispersion_real 120s Found explicit loop category alias: q for atom_type_scat 120s Target id: _atom_type.radius_contact 120s Target id: _atom_sites_cartn_transform.matrix 120s Target id: _cell.vector_c 120s Target id: _refln.phase_calc 120s Target id: _geom_hbond.angle_dha 120s Found explicit loop category alias: a for geom_hbond 120s Found category used as item tag: subscribing 120s Set sub_subject to atom_site 120s Target id: geom_torsion 120s Syntax error at position 1410, line 15277 token =, value = 120s Surrounding text: .atom_site_label_1 = m1.label 120s .atom_site_label_2 *= m2.label 120s .atom_site_label_3 = m3.label 120s 120s Syntax error in method for geom_torsion; leaving as is 120s ("", 'SyntaxError()') 120s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 120s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 120s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 120s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 120s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 120s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 120s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 120s tok = call_errorfunc(self.errorfunc, errtoken, self) 120s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 120s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 120s r = errorfunc(token) 120s ^^^^^^^^^^^^^^^^ 120s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 120s raise SyntaxError 120s None 120s Target id: _cell.reciprocal_vector_a 120s Found explicit loop category alias: c for cell 120s Target id: _refine_diff.density_rms 120s Target id: _refln.f_squared_meas 120s Target id: _space_group_symop.rt 120s Target id: _cell.reciprocal_metric_tensor 120s Found explicit loop category alias: c for cell 120s Target id: _atom_site.site_symmetry_multiplicity 120s Found explicit loop category alias: a for atom_site 120s Target id: _atom_site.cartn_xyz 120s Found explicit loop category alias: a for atom_site 120s Target id: _atom_site.tensor_beta 120s Found explicit loop category alias: a for atom_site 120s Target id: _diffrn_orient_matrix.ubij 120s Found explicit loop category alias: o for diffrn_orient_matrix 120s Target id: _space_group.crystal_system 120s Target id: _cell.reciprocal_vector_c 120s Found explicit loop category alias: c for cell 120s Target id: _space_group_symop.t 120s Target id: _refln.f_squared_meas_su 120s Target id: _atom_sites_cartn_transform.mat_11 120s Target id: _atom_sites_cartn_transform.mat_21 120s Target id: _refine_ls.r_factor_all 120s Target id: _reflns.limit_min 120s Found explicit loop category alias: t for reflns 120s Target id: _refine_diff.density_max 120s Target id: _atom_sites_cartn_transform.mat_33 120s Target id: _diffrn_reflns.limit_min 120s Found explicit loop category alias: t for diffrn_reflns 120s Target id: _atom_sites_cartn_transform.mat_13 120s Target id: _space_group.multiplicity 120s Target id: _model_site.radius_bond 120s Found explicit loop category alias: m for model_site 120s Found category used as item tag: subscribing 120s Set sub_subject to atom_type 120s Target id: _cell.atomic_mass 120s Target id: _refln.sin_theta_over_lambda 120s Found explicit loop category alias: r for refln 120s Target id: _atom_site_aniso.matrix_u 120s Found explicit loop category alias: a for atom_site_aniso 120s Target id: _refln.f_squared_calc 120s Target id: _diffrn_orient_refln.hkl 120s Found explicit loop category alias: a for diffrn_orient_refln 120s Target id: _atom_site_aniso.type_symbol 120s Target id: _cell.reciprocal_length_b 120s Target id: _atom_sites_fract_transform.matrix 120s Found explicit loop category alias: a for atom_sites_fract_transform 120s Target id: _geom_hbond.distance_da 120s Found explicit loop category alias: g for geom_hbond 120s Found category used as item tag: subscribing 120s Set sub_subject to atom_site 120s Found category used as item tag: subscribing 120s Set sub_subject to atom_site 120s Target id: _atom_sites_cartn_transform.mat_22 120s Target id: _exptl_crystal_face.hkl 120s Found explicit loop category alias: f for exptl_crystal_face 120s Target id: _cell.reciprocal_vector_b 120s Found explicit loop category alias: c for cell 120s Target id: _refln.d_spacing 120s Target id: model_site 120s Found category used as item tag: subscribing 120s Set sub_subject to atom_type 120s Found category used as item tag: subscribing 120s Set sub_subject to atom_type 120s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 120s atomlist = list() 120s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 120s print('names in cat = %s' % repr(__pyallitems)) 120s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 120s print('names in cat -> %s' % repr(__pycitems)) 120s if len(__pycitems)==0: 120s __pydummy = ciffile['_atom_site.label'] 120s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 120s print('After category creation, names in cat ->' + repr(__pycitems)) 120s 120s __loop_range1 = range(len(ciffile[__pycitems[0]])) 120s for __pi1 in __loop_range1: 120s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 120s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 120s 120s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 120s 120s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 120s 120s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 120s 120s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 120s 120s 120s molelist = list() 120s dmin = ciffile['_geom.bond_distance_min'] 120s m = 0 120s n = 0 120s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 120s if m1!=0: 120s continue 120s 120s m = drel_runtime.aug_add(m,1) 120s 120s n = drel_runtime.aug_add(n,1) 120s 120s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 120s 120s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 120s 120s while True: 120s connect = "no" 120s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 120s if m2!=m: 120s continue 120s 120s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 120s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 120s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 120s print('names in cat = %s' % repr(__pyallitems)) 120s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 120s print('names in cat -> %s' % repr(__pycitems)) 120s if len(__pycitems)==0: 120s __pydummy = ciffile['_space_group_symop.id'] 120s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 120s print('After category creation, names in cat ->' + repr(__pycitems)) 120s 120s __loop_range2 = range(len(ciffile[__pycitems[0]])) 120s for ns in __loop_range2: 120s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 120s bxyz,tran = Closest( axyz,a2,ciffile) 120s 120s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 120s 120s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 120s 120s 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 }"] 121s 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 }'] 121s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 121s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 121s def Symop (n,t,ciffile): 121s d = drel_runtime.drel_add(t,5) 121s 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])) 121s 121s 121s return Symop 121s 121s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 121s def SymKey (s,ciffile): 121s if s=='.': 121s n = 1 121s 121s else: 121s n = int( s[0]) 121s 121s SymKey = n 121s 121s 121s return SymKey 121s 121s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 121s def SymLat (s,ciffile): 121s if s[0]==' ': 121s v = StarList([5,5,5]) 121s 121s else: 121s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 121s 121s SymLat = numpy.subtract(v,5) 121s 121s 121s return SymLat 121s 121s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 121s def Closest (v,w,ciffile): 121s d = numpy.subtract(v,w) 121s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 121s 121s Closest = list( [drel_runtime.drel_add(v,t),t]) 121s 121s 121s return Closest 121s 121s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 121s def AtomType (s,ciffile): 121s m = len( s) 121s n = 1 121s 121s if m>1 and s[1] not in '0123456789': 121s n = 2 121s 121s 121s if m>2 and s[2] in '+-': 121s n = 3 121s 121s 121s if m>3 and s[3] in '+-': 121s n = 4 121s 121s 121s AtomType = s[0:n] 121s 121s 121s return AtomType 121s 121s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 121s def SeitzFromJones (j,ciffile): 121s joneschrs = "123456xyz/,+- " 121s 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') 121s 121s axis = 0 121s 121s sign = 1 121s 121s inum = 0 121s 121s for i in range(0,numpy.subtract(len( j),1)+1,1): 121s c = j[i] 121s if c not in joneschrs: 121s print( 'illegal char in symmetry xyz') 121s 121s 121s if c==' ': 121s continue 121s 121s 121s if c==',': 121s axis = drel_runtime.aug_add(axis,1) 121s inum = 0 121s 121s sign = 1 121s 121s 121s elif c=='+': 121s sign = drel_runtime.drel_dot(+1,1) 121s 121s elif c=='-': 121s sign = drel_runtime.drel_dot(-1,1) 121s 121s elif c=='x': 121s s[axis,0] = sign 121s 121s elif c=='y': 121s s[axis,1] = sign 121s 121s elif c=='z': 121s s[axis,2] = sign 121s 121s else: 121s if inum==0: 121s m = int( c) 121s 121s if inum==1 and c!='/': 121s print( 'illegal num in symmetry xyz') 121s 121s 121s if inum==2: 121s n = int( c) 121s if n==5: 121s print( 'illegal translation in symmetry xyz') 121s 121s 121s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 121s 121s sign = 1 121s 121s 121s 121s inum = drel_runtime.aug_add(inum,1) 121s 121s 121s 121s 121s 121s SeitzFromJones = s 121s 121s 121s return SeitzFromJones 121s 121s Set sub_subject to space_group_symop 121s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 121s def SymEquiv (c,x,ciffile): 121s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 121s 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)) 121s 121s 121s return SymEquiv 121s 121s _cell.volume: is_value False provide_value False value '635.3' 121s All recursive calls will set allow_defaults to False 121s Recursion watch: call stack: ['_cell.volume'] 121s Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 121s Executing function for _cell.volume: 121s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a'] 121s Aliases for _cell.vector_a: [] 121s Executing function for _cell.vector_a: 121s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix']. 121s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 121s Executing function for _cell.orthogonal_matrix: 121s _cell.length_a: is_value False provide_value True value '11.520(12)' 121s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 121s Multiply 11.52 and 0.9998942911478927 121s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 121s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 121s Executing function for _cell.reciprocal_angle_gamma: 121s _cell.angle_alpha: is_value False provide_value True value '90.00000' 121s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 121s Multiply 6.123233995736766e-17 and -0.014539825647274367 121s _cell.angle_gamma: is_value False provide_value True value '90.00000' 121s _cell.angle_alpha: is_value False provide_value True value '90.00000' 121s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 121s Multiply 1.0 and 0.9998942911478927 121s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 121s Multiply 11.518782234023725 and 1.0 121s _cell.length_a: is_value False provide_value True value '11.520(12)' 121s Multiply -1 and 11.52 121s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 121s Multiply -11.52 and 0.9998942911478927 121s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 121s Multiply -11.518782234023725 and -1.6081226496766364e-16 121s _cell.length_b: is_value False provide_value True value '11.210(11)' 121s _cell.angle_alpha: is_value False provide_value True value '90.00000' 121s Multiply 11.21 and 1.0 121s _cell.length_a: is_value False provide_value True value '11.520(12)' 121s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 121s Multiply 11.52 and -0.014539825647274367 121s _cell.length_b: is_value False provide_value True value '11.210(11)' 121s _cell.angle_alpha: is_value False provide_value True value '90.00000' 121s Multiply 11.21 and 6.123233995736766e-17 121s _cell.length_c: is_value False provide_value True value '4.920(5)' 121s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 121s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 121s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 121s Recursion watch: call stack: ['_cell.volume', '_cell.vector_b'] 121s Aliases for _cell.vector_b: [] 121s Executing function for _cell.vector_b: 121s _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]] 121s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 121s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 121s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 121s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 121s Recursion watch: call stack: ['_cell.volume', '_cell.vector_c'] 121s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 121s Executing function for _cell.vector_c: 121s _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]] 121s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 121s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 121s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 121s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 121s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 121s Set _cell.volume to derived value 635.2977003095574 121s Result: 635.2977003095574 Target: '635.3' 121s CIF_CORE3.0.06 is a DDLm dictionary 121s Import mode All applied to following frames 122s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 122s COM_VAL1.4.05 is a DDLm dictionary 122s Import mode All applied to following frames 122s [] 122s Loopable cats:[] 122s Expansion list:{} 122s Expansion cat/obj values: {} 122s Keys for categories{} 122s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 122s TEMPL_ATTR1.4.08 is a DDLm dictionary 122s Import mode All applied to following frames 122s [] 122s Loopable cats:[] 122s Expansion list:{} 122s Expansion cat/obj values: {} 122s Keys for categories{} 122s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 122s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 122s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 122s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 122s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 122s Doing full dictionary initialisation 122s Target id: _geom_angle.value 122s Found explicit loop category alias: a for geom_angle 122s Found category used as item tag: subscribing 122s Set sub_subject to atom_site 122s Target id: _refine_diff.density_min 122s Target id: _refln.a_meas 122s Target id: geom_angle 122s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 122s dmin = ciffile['_geom.bond_distance_min'] 122s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 122s print('names in cat = %s' % repr(__pyallitems)) 122s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 122s print('names in cat -> %s' % repr(__pycitems)) 122s if len(__pycitems)==0: 122s __pydummy = ciffile['_model_site.label'] 122s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 122s print('After category creation, names in cat ->' + repr(__pycitems)) 122s 122s __loop_range1 = range(len(ciffile[__pycitems[0]])) 122s for i in __loop_range1: 122s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 122s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 122s print('names in cat = %s' % repr(__pyallitems)) 122s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 122s print('names in cat -> %s' % repr(__pycitems)) 122s if len(__pycitems)==0: 122s __pydummy = ciffile['_model_site.label'] 122s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 122s print('After category creation, names in cat ->' + repr(__pycitems)) 122s 122s __loop_range2 = range(len(ciffile[__pycitems[0]])) 122s for j in __loop_range2: 122s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 122s continue 122s 122s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 122s 122s d1 = numpy.linalg.norm( v1) 122s 122s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 122s continue 122s 122s 122s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 122s 122s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 122s print('names in cat = %s' % repr(__pyallitems)) 122s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 122s print('names in cat -> %s' % repr(__pycitems)) 122s if len(__pycitems)==0: 122s __pydummy = ciffile['_model_site.label'] 122s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 122s print('After category creation, names in cat ->' + repr(__pycitems)) 122s 122s __loop_range3 = range(len(ciffile[__pycitems[0]])) 122s __loop_range3 = [a for a in __loop_range3 if a > j] 122s for k in __loop_range3: 122s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 122s continue 122s 122s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 122s 122s d2 = numpy.linalg.norm( v2) 122s 122s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 122s continue 122s 122s 122s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 122s 122s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 122s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 122s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 122s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 122s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 122s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 122s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 122s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 122s 122s 122s 122s 122s 122s 122s 122s 122s Target id: _atom_type_scat.dispersion 122s Found explicit loop category alias: s for atom_type_scat 122s Target id: _cell.convert_uij_to_betaij 122s Found explicit loop category alias: c for cell 122s Target id: _space_group_symop.r 122s Target id: _atom_sites_cartn_transform.mat_23 122s Target id: _atom_sites_cartn_transform.mat_31 122s Target id: _refln.b_meas 122s Target id: _atom_type_scat.cromer_mann_coeffs 122s Found explicit loop category alias: t for atom_type_scat 122s Target id: geom_contact 122s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 122s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 122s print('names in cat = %s' % repr(__pyallitems)) 122s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 122s print('names in cat -> %s' % repr(__pycitems)) 122s if len(__pycitems)==0: 122s __pydummy = ciffile['_model_site.label'] 122s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 122s print('After category creation, names in cat ->' + repr(__pycitems)) 122s 122s __loop_range1 = range(len(ciffile[__pycitems[0]])) 122s for __pi1 in __loop_range1: 122s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 122s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 122s 122s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 122s print('names in cat = %s' % repr(__pyallitems)) 122s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 122s print('names in cat -> %s' % repr(__pycitems)) 122s if len(__pycitems)==0: 122s __pydummy = ciffile['_model_site.label'] 122s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 122s print('After category creation, names in cat ->' + repr(__pycitems)) 122s 122s __loop_range2 = range(len(ciffile[__pycitems[0]])) 122s for __pi2 in __loop_range2: 122s if ciffile["_model_site.symop"][__pi2]!='1_555': 122s continue 122s 122s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 122s 122s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 122s 122s label = ciffile["_model_site.label"][__pi2] 122s 122s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 122s print('names in cat = %s' % repr(__pyallitems)) 122s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 122s print('names in cat -> %s' % repr(__pycitems)) 122s if len(__pycitems)==0: 122s __pydummy = ciffile['_space_group_symop.id'] 122s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 122s print('After category creation, names in cat ->' + repr(__pycitems)) 122s 122s __loop_range3 = range(len(ciffile[__pycitems[0]])) 122s for ns in __loop_range3: 122s 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]) 122s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 122s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 122s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 122s tran = list( StarList([i,j,k])) 122s bxyz = drel_runtime.drel_add(axyz,tran) 122s 122s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 122s 122s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 122s 122s if dradc: 122s continue 122s 122s 122s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 122s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 122s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 122s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 122s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 122s 122s 122s 122s 122s 122s 122s 122s 122s 122s 122s 122s 122s Target id: _refln.f_meas 122s Target id: _atom_type_scat.hi_ang_fox_coeffs 122s Found explicit loop category alias: t for atom_type_scat 122s Target id: _geom_hbond.distance_ha 122s Found explicit loop category alias: g for geom_hbond 122s Found category used as item tag: subscribing 122s Set sub_subject to atom_site 122s Found category used as item tag: subscribing 122s Set sub_subject to atom_site 122s Target id: _model_site.radius_contact 122s Found explicit loop category alias: m for model_site 122s Found category used as item tag: subscribing 122s Set sub_subject to atom_type 122s Target id: _refln.hkl 122s Found explicit loop category alias: r for refln 122s Target id: _refln.form_factor_table 122s Found explicit loop category alias: r for refln 122s Target id: _atom_sites_fract_transform.vector 122s Found explicit loop category alias: t for atom_sites_fract_transform 122s Target id: _refln.f_complex 122s Found explicit loop category alias: r for refln 122s Found category used as item tag: subscribing 122s Set sub_subject to atom_type_scat 122s Target id: _refln.a_calc 122s Target id: _refine_ls.f_calc_precision 122s Target id: _refln.f_calc 122s Target id: _cell_measurement_refln.hkl 122s Found explicit loop category alias: c for cell_measurement_refln 122s Target id: _cell.reciprocal_orthogonal_matrix 122s Target id: _cell.vector_b 122s Target id: _diffrn_standard_refln.hkl 122s Found explicit loop category alias: d for diffrn_standard_refln 122s Target id: _diffrn_refln.hkl 122s Found explicit loop category alias: a for diffrn_refln 122s Target id: _atom_sites_cartn_transform.vector 122s Target id: _atom_site.type_symbol 122s Target id: _cell.reciprocal_angle_alpha 122s Found explicit loop category alias: c for cell 122s Target id: _model_site.adp_matrix_beta 122s Found explicit loop category alias: m for model_site 122s Set sub_subject to atom_site 122s Set sub_subject to space_group_symop 122s Target id: _cell.convert_uiso_to_uij 122s Found explicit loop category alias: c for cell 122s Target id: _atom_sites_cartn_transform.mat_32 122s Target id: _atom_site_aniso.matrix_b 122s Found explicit loop category alias: a for atom_site_aniso 122s Target id: geom_bond 122s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 122s dmin = ciffile['_geom.bond_distance_min'] 122s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 122s print('names in cat = %s' % repr(__pyallitems)) 122s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 122s print('names in cat -> %s' % repr(__pycitems)) 122s if len(__pycitems)==0: 122s __pydummy = ciffile['_model_site.label'] 122s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 122s print('After category creation, names in cat ->' + repr(__pycitems)) 122s 122s __loop_range1 = range(len(ciffile[__pycitems[0]])) 122s for i in __loop_range1: 122s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 122s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 122s print('names in cat = %s' % repr(__pyallitems)) 122s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 122s print('names in cat -> %s' % repr(__pycitems)) 122s if len(__pycitems)==0: 122s __pydummy = ciffile['_model_site.label'] 122s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 122s print('After category creation, names in cat ->' + repr(__pycitems)) 122s 122s __loop_range2 = range(len(ciffile[__pycitems[0]])) 122s for j in __loop_range2: 122s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 122s continue 122s 122s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 122s 122s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 122s continue 122s 122s 122s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 122s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 122s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 122s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 122s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 122s 122s 122s 122s 122s 122s 122s Target id: _cell.reciprocal_length_c 122s Target id: _model_site.cartn_xyz 122s Found explicit loop category alias: m for model_site 122s Target id: _atom_type.key 122s Target id: _atom_site.fract_xyz 122s Found explicit loop category alias: a for atom_site 122s Target id: _cell.reciprocal_length_a 122s Target id: _geom_contact.distance 122s Found explicit loop category alias: c for geom_contact 122s Found category used as item tag: subscribing 122s Set sub_subject to atom_site 122s Target id: _atom_sites_cartn_transform.mat_12 122s Target id: _display_colour.rgb 122s Found explicit loop category alias: c for display_colour 122s Target id: _space_group_symop.seitz_matrix 122s Target id: _exptl_crystal.density_diffrn 122s Target id: atom_type 122s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 122s typelist = list() 122s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 122s print('names in cat = %s' % repr(__pyallitems)) 122s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 122s print('names in cat -> %s' % repr(__pycitems)) 122s if len(__pycitems)==0: 122s __pydummy = ciffile['_atom_site.label'] 122s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 122s print('After category creation, names in cat ->' + repr(__pycitems)) 122s 122s __loop_range1 = range(len(ciffile[__pycitems[0]])) 122s for __pi1 in __loop_range1: 122s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 122s if type not in typelist: 122s typelist = drel_runtime.aug_append(typelist,type) 122s 122s 122s 122s for type in copy(typelist): 122s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 122s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 122s 122s 122s 122s Target id: _diffrn_reflns.limit_max 122s Found explicit loop category alias: t for diffrn_reflns 122s Target id: _cell.metric_tensor 122s Found explicit loop category alias: c for cell 122s Target id: _atom_type_scat.dispersion_imag 122s Found explicit loop category alias: q for atom_type_scat 122s Target id: _diffrn_reflns_transf_matrix.tij 122s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 122s Target id: _model_site.fract_xyz 122s Found explicit loop category alias: m for model_site 122s Found category used as item tag: subscribing 122s Set sub_subject to atom_site 122s Target id: _model_site.adp_eigen_system 122s Target id: _atom_type_scat.dispersion_real 122s Found explicit loop category alias: q for atom_type_scat 122s Target id: _atom_type.radius_contact 122s Target id: _atom_sites_cartn_transform.matrix 122s Target id: _cell.vector_c 122s Target id: _refln.phase_calc 122s Target id: _geom_hbond.angle_dha 122s Found explicit loop category alias: a for geom_hbond 122s Found category used as item tag: subscribing 122s Set sub_subject to atom_site 122s Target id: geom_torsion 122s Syntax error at position 1410, line 21331 token =, value = 122s Surrounding text: .atom_site_label_1 = m1.label 122s .atom_site_label_2 *= m2.label 122s .atom_site_label_3 = m3.label 122s 122s Syntax error in method for geom_torsion; leaving as is 122s ("", 'SyntaxError()') 122s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 122s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 122s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 122s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 122s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 122s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 122s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 122s tok = call_errorfunc(self.errorfunc, errtoken, self) 122s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 122s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 122s r = errorfunc(token) 122s ^^^^^^^^^^^^^^^^ 122s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 122s raise SyntaxError 122s None 122s Target id: _cell.reciprocal_vector_a 122s Found explicit loop category alias: c for cell 122s Target id: _refine_diff.density_rms 122s Target id: _refln.f_squared_meas 122s Target id: _space_group_symop.rt 122s Target id: _cell.reciprocal_metric_tensor 122s Found explicit loop category alias: c for cell 122s Target id: _atom_site.site_symmetry_multiplicity 122s Found explicit loop category alias: a for atom_site 122s Target id: _atom_site.cartn_xyz 122s Found explicit loop category alias: a for atom_site 122s Target id: _atom_site.tensor_beta 122s Found explicit loop category alias: a for atom_site 122s Target id: _diffrn_orient_matrix.ubij 122s Found explicit loop category alias: o for diffrn_orient_matrix 122s Target id: _space_group.crystal_system 122s Target id: _cell.reciprocal_vector_c 122s Found explicit loop category alias: c for cell 122s Target id: _space_group_symop.t 122s Target id: _refln.f_squared_meas_su 122s Target id: _atom_sites_cartn_transform.mat_11 122s Target id: _atom_sites_cartn_transform.mat_21 122s Target id: _refine_ls.r_factor_all 122s Target id: _reflns.limit_min 122s Found explicit loop category alias: t for reflns 122s Target id: _refine_diff.density_max 122s Target id: _atom_sites_cartn_transform.mat_33 122s Target id: _diffrn_reflns.limit_min 122s Found explicit loop category alias: t for diffrn_reflns 122s Target id: _atom_sites_cartn_transform.mat_13 122s Target id: _space_group.multiplicity 122s Target id: _model_site.radius_bond 122s Found explicit loop category alias: m for model_site 122s Found category used as item tag: subscribing 122s Set sub_subject to atom_type 122s Target id: _cell.atomic_mass 122s Target id: _refln.sin_theta_over_lambda 122s Found explicit loop category alias: r for refln 122s Target id: _atom_site_aniso.matrix_u 122s Found explicit loop category alias: a for atom_site_aniso 122s Target id: _refln.f_squared_calc 122s Target id: _diffrn_orient_refln.hkl 122s Found explicit loop category alias: a for diffrn_orient_refln 122s Target id: _atom_site_aniso.type_symbol 122s Target id: _cell.reciprocal_length_b 122s Target id: _atom_sites_fract_transform.matrix 122s Found explicit loop category alias: a for atom_sites_fract_transform 122s Target id: _geom_hbond.distance_da 122s Found explicit loop category alias: g for geom_hbond 122s Found category used as item tag: subscribing 122s Set sub_subject to atom_site 122s Found category used as item tag: subscribing 122s Set sub_subject to atom_site 122s Target id: _atom_sites_cartn_transform.mat_22 122s Target id: _exptl_crystal_face.hkl 122s Found explicit loop category alias: f for exptl_crystal_face 122s Target id: _cell.reciprocal_vector_b 122s Found explicit loop category alias: c for cell 122s Target id: _refln.d_spacing 122s Target id: model_site 122s Found category used as item tag: subscribing 122s Set sub_subject to atom_type 122s Found category used as item tag: subscribing 122s Set sub_subject to atom_type 122s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 122s atomlist = list() 122s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 122s print('names in cat = %s' % repr(__pyallitems)) 122s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 122s print('names in cat -> %s' % repr(__pycitems)) 122s if len(__pycitems)==0: 122s __pydummy = ciffile['_atom_site.label'] 122s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 122s print('After category creation, names in cat ->' + repr(__pycitems)) 122s 122s __loop_range1 = range(len(ciffile[__pycitems[0]])) 122s for __pi1 in __loop_range1: 122s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 122s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 122s 122s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 122s 122s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 122s 122s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 122s 122s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 122s 122s 122s molelist = list() 122s dmin = ciffile['_geom.bond_distance_min'] 122s m = 0 122s n = 0 122s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 122s if m1!=0: 122s continue 122s 122s m = drel_runtime.aug_add(m,1) 122s 122s n = drel_runtime.aug_add(n,1) 122s 122s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 122s 122s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 122s 122s while True: 122s connect = "no" 122s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 122s if m2!=m: 122s continue 122s 122s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 122s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 122s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 122s print('names in cat = %s' % repr(__pyallitems)) 122s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 122s print('names in cat -> %s' % repr(__pycitems)) 122s if len(__pycitems)==0: 122s __pydummy = ciffile['_space_group_symop.id'] 122s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 122s print('After category creation, names in cat ->' + repr(__pycitems)) 122s 122s __loop_range2 = range(len(ciffile[__pycitems[0]])) 122s for ns in __loop_range2: 122s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 122s bxyz,tran = Closest( axyz,a2,ciffile) 122s 122s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 122s 122s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 122s 122s 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 }"] 122s 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 }'] 122s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 122s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 122s def Symop (n,t,ciffile): 122s d = drel_runtime.drel_add(t,5) 122s 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])) 122s 122s 122s return Symop 122s 122s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 122s def SymKey (s,ciffile): 122s if s=='.': 122s n = 1 122s 122s else: 122s n = int( s[0]) 122s 122s SymKey = n 122s 122s 122s return SymKey 122s 122s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 122s def SymLat (s,ciffile): 122s if s[0]==' ': 122s v = StarList([5,5,5]) 122s 122s else: 122s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 122s 122s SymLat = numpy.subtract(v,5) 122s 122s 122s return SymLat 122s 122s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 122s def Closest (v,w,ciffile): 122s d = numpy.subtract(v,w) 122s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 122s 122s Closest = list( [drel_runtime.drel_add(v,t),t]) 122s 122s 122s return Closest 122s 122s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 122s def AtomType (s,ciffile): 122s m = len( s) 122s n = 1 122s 122s if m>1 and s[1] not in '0123456789': 122s n = 2 122s 122s 122s if m>2 and s[2] in '+-': 122s n = 3 122s 122s 122s if m>3 and s[3] in '+-': 122s n = 4 122s 122s 122s AtomType = s[0:n] 122s 122s 122s return AtomType 122s 122s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 122s def SeitzFromJones (j,ciffile): 122s joneschrs = "123456xyz/,+- " 122s 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') 122s 122s axis = 0 122s 122s sign = 1 122s 122s inum = 0 122s 122s for i in range(0,numpy.subtract(len( j),1)+1,1): 122s c = j[i] 122s if c not in joneschrs: 122s print( 'illegal char in symmetry xyz') 122s 122s 122s if c==' ': 122s continue 122s 122s 122s if c==',': 122s axis = drel_runtime.aug_add(axis,1) 122s inum = 0 122s 122s sign = 1 122s 122s 122s elif c=='+': 122s sign = drel_runtime.drel_dot(+1,1) 122s 122s elif c=='-': 122s sign = drel_runtime.drel_dot(-1,1) 122s 122s elif c=='x': 122s s[axis,0] = sign 122s 122s elif c=='y': 122s s[axis,1] = sign 122s 122s elif c=='z': 122s s[axis,2] = sign 122s 122s else: 122s if inum==0: 122s m = int( c) 122s 122s if inum==1 and c!='/': 122s print( 'illegal num in symmetry xyz') 122s 122s 122s if inum==2: 122s n = int( c) 122s if n==5: 122s print( 'illegal translation in symmetry xyz') 122s 122s 122s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 122s 122s sign = 1 122s 122s 122s 122s inum = drel_runtime.aug_add(inum,1) 122s 122s 122s 122s 122s 122s SeitzFromJones = s 122s 122s 122s return SeitzFromJones 122s 122s Set sub_subject to space_group_symop 122s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 122s def SymEquiv (c,x,ciffile): 122s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 122s 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)) 122s 122s 122s return SymEquiv 123s . 123s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 123s All recursive calls will set allow_defaults to False 123s Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] 123s Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])] 123s Executing function for _exptl_crystal.density_diffrn: 123s Recursion watch: call stack: ['_exptl_crystal.density_diffrn', '_cell.atomic_mass'] 123s Aliases for _cell.atomic_mass: [('_cell.atomic_mass', ['_cell.atomic_mass'])] 123s Executing function for _cell.atomic_mass: 123s names in cat = {'_atom_type.key', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_imag_mo', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_real_mo', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_c', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.source', '_atom_type.element_symbol', '_atom_type.oxidation_number', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_real', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a2'} 123s names in cat -> ['_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real'] 123s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 123s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 123s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 123s Multiply 12.0 and 15.999 123s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 123s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 123s Multiply 28.0 and 12.011 123s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 123s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 123s Multiply 24.0 and 1.008 123s Set _cell.atomic_mass to derived value 552.488 123s Multiply 1.6605 and 552.488 123s _cell.volume: is_value False provide_value True value '635.3' 123s Set _exptl_crystal.density_diffrn to derived value 1.4440521391468601 123s Result: 1.4440521391468601 Target: '1.444' 123s CIF_CORE3.0.06 is a DDLm dictionary 123s Import mode All applied to following frames 124s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 124s COM_VAL1.4.05 is a DDLm dictionary 124s Import mode All applied to following frames 124s [] 124s Loopable cats:[] 124s Expansion list:{} 124s Expansion cat/obj values: {} 124s Keys for categories{} 124s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 124s TEMPL_ATTR1.4.08 is a DDLm dictionary 124s Import mode All applied to following frames 124s [] 124s Loopable cats:[] 124s Expansion list:{} 124s Expansion cat/obj values: {} 124s Keys for categories{} 124s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 124s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 124s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 124s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 124s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 124s Doing full dictionary initialisation 124s Target id: _geom_angle.value 124s Found explicit loop category alias: a for geom_angle 124s Found category used as item tag: subscribing 124s Set sub_subject to atom_site 124s Target id: _refine_diff.density_min 124s Target id: _refln.a_meas 124s Target id: geom_angle 124s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 124s dmin = ciffile['_geom.bond_distance_min'] 124s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 124s print('names in cat = %s' % repr(__pyallitems)) 124s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 124s print('names in cat -> %s' % repr(__pycitems)) 124s if len(__pycitems)==0: 124s __pydummy = ciffile['_model_site.label'] 124s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 124s print('After category creation, names in cat ->' + repr(__pycitems)) 124s 124s __loop_range1 = range(len(ciffile[__pycitems[0]])) 124s for i in __loop_range1: 124s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 124s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 124s print('names in cat = %s' % repr(__pyallitems)) 124s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 124s print('names in cat -> %s' % repr(__pycitems)) 124s if len(__pycitems)==0: 124s __pydummy = ciffile['_model_site.label'] 124s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 124s print('After category creation, names in cat ->' + repr(__pycitems)) 124s 124s __loop_range2 = range(len(ciffile[__pycitems[0]])) 124s for j in __loop_range2: 124s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 124s continue 124s 124s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 124s 124s d1 = numpy.linalg.norm( v1) 124s 124s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 124s continue 124s 124s 124s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 124s 124s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 124s print('names in cat = %s' % repr(__pyallitems)) 124s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 124s print('names in cat -> %s' % repr(__pycitems)) 124s if len(__pycitems)==0: 124s __pydummy = ciffile['_model_site.label'] 124s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 124s print('After category creation, names in cat ->' + repr(__pycitems)) 124s 124s __loop_range3 = range(len(ciffile[__pycitems[0]])) 124s __loop_range3 = [a for a in __loop_range3 if a > j] 124s for k in __loop_range3: 124s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 124s continue 124s 124s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 124s 124s d2 = numpy.linalg.norm( v2) 124s 124s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 124s continue 124s 124s 124s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 124s 124s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 124s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 124s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 124s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 124s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 124s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 124s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 124s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 124s 124s 124s 124s 124s 124s 124s 124s 124s Target id: _atom_type_scat.dispersion 124s Found explicit loop category alias: s for atom_type_scat 124s Target id: _cell.convert_uij_to_betaij 124s Found explicit loop category alias: c for cell 124s Target id: _space_group_symop.r 124s Target id: _atom_sites_cartn_transform.mat_23 124s Target id: _atom_sites_cartn_transform.mat_31 124s Target id: _refln.b_meas 124s Target id: _atom_type_scat.cromer_mann_coeffs 124s Found explicit loop category alias: t for atom_type_scat 124s Target id: geom_contact 124s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 124s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 124s print('names in cat = %s' % repr(__pyallitems)) 124s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 124s print('names in cat -> %s' % repr(__pycitems)) 124s if len(__pycitems)==0: 124s __pydummy = ciffile['_model_site.label'] 124s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 124s print('After category creation, names in cat ->' + repr(__pycitems)) 124s 124s __loop_range1 = range(len(ciffile[__pycitems[0]])) 124s for __pi1 in __loop_range1: 124s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 124s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 124s 124s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 124s print('names in cat = %s' % repr(__pyallitems)) 124s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 124s print('names in cat -> %s' % repr(__pycitems)) 124s if len(__pycitems)==0: 124s __pydummy = ciffile['_model_site.label'] 124s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 124s print('After category creation, names in cat ->' + repr(__pycitems)) 124s 124s __loop_range2 = range(len(ciffile[__pycitems[0]])) 124s for __pi2 in __loop_range2: 124s if ciffile["_model_site.symop"][__pi2]!='1_555': 124s continue 124s 124s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 124s 124s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 124s 124s label = ciffile["_model_site.label"][__pi2] 124s 124s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 124s print('names in cat = %s' % repr(__pyallitems)) 124s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 124s print('names in cat -> %s' % repr(__pycitems)) 124s if len(__pycitems)==0: 124s __pydummy = ciffile['_space_group_symop.id'] 124s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 124s print('After category creation, names in cat ->' + repr(__pycitems)) 124s 124s __loop_range3 = range(len(ciffile[__pycitems[0]])) 124s for ns in __loop_range3: 124s 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]) 124s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 124s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 124s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 124s tran = list( StarList([i,j,k])) 124s bxyz = drel_runtime.drel_add(axyz,tran) 124s 124s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 124s 124s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 124s 124s if dradc: 124s continue 124s 124s 124s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 124s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 124s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 124s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 124s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 124s 124s 124s 124s 124s 124s 124s 124s 124s 124s 124s 124s 124s Target id: _refln.f_meas 124s Target id: _atom_type_scat.hi_ang_fox_coeffs 124s Found explicit loop category alias: t for atom_type_scat 124s Target id: _geom_hbond.distance_ha 124s Found explicit loop category alias: g for geom_hbond 124s Found category used as item tag: subscribing 124s Set sub_subject to atom_site 124s Found category used as item tag: subscribing 124s Set sub_subject to atom_site 124s Target id: _model_site.radius_contact 124s Found explicit loop category alias: m for model_site 124s Found category used as item tag: subscribing 124s Set sub_subject to atom_type 124s Target id: _refln.hkl 124s Found explicit loop category alias: r for refln 124s Target id: _refln.form_factor_table 124s Found explicit loop category alias: r for refln 124s Target id: _atom_sites_fract_transform.vector 124s Found explicit loop category alias: t for atom_sites_fract_transform 124s Target id: _refln.f_complex 124s Found explicit loop category alias: r for refln 124s Found category used as item tag: subscribing 124s Set sub_subject to atom_type_scat 124s Target id: _refln.a_calc 124s Target id: _refine_ls.f_calc_precision 124s Target id: _refln.f_calc 124s Target id: _cell_measurement_refln.hkl 124s Found explicit loop category alias: c for cell_measurement_refln 124s Target id: _cell.reciprocal_orthogonal_matrix 124s Target id: _cell.vector_b 124s Target id: _diffrn_standard_refln.hkl 124s Found explicit loop category alias: d for diffrn_standard_refln 124s Target id: _diffrn_refln.hkl 124s Found explicit loop category alias: a for diffrn_refln 124s Target id: _atom_sites_cartn_transform.vector 124s Target id: _atom_site.type_symbol 124s Target id: _cell.reciprocal_angle_alpha 124s Found explicit loop category alias: c for cell 124s Target id: _model_site.adp_matrix_beta 124s Found explicit loop category alias: m for model_site 124s Set sub_subject to atom_site 124s Set sub_subject to space_group_symop 124s Target id: _cell.convert_uiso_to_uij 124s Found explicit loop category alias: c for cell 124s Target id: _atom_sites_cartn_transform.mat_32 124s Target id: _atom_site_aniso.matrix_b 124s Found explicit loop category alias: a for atom_site_aniso 124s Target id: geom_bond 124s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 124s dmin = ciffile['_geom.bond_distance_min'] 124s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 124s print('names in cat = %s' % repr(__pyallitems)) 124s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 124s print('names in cat -> %s' % repr(__pycitems)) 124s if len(__pycitems)==0: 124s __pydummy = ciffile['_model_site.label'] 124s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 124s print('After category creation, names in cat ->' + repr(__pycitems)) 124s 124s __loop_range1 = range(len(ciffile[__pycitems[0]])) 124s for i in __loop_range1: 124s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 124s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 124s print('names in cat = %s' % repr(__pyallitems)) 124s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 124s print('names in cat -> %s' % repr(__pycitems)) 124s if len(__pycitems)==0: 124s __pydummy = ciffile['_model_site.label'] 124s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 124s print('After category creation, names in cat ->' + repr(__pycitems)) 124s 124s __loop_range2 = range(len(ciffile[__pycitems[0]])) 124s for j in __loop_range2: 124s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 124s continue 124s 124s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 124s 124s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 124s continue 124s 124s 124s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 124s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 124s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 124s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 124s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 124s 124s 124s 124s 124s 124s 124s Target id: _cell.reciprocal_length_c 124s Target id: _model_site.cartn_xyz 124s Found explicit loop category alias: m for model_site 124s Target id: _atom_type.key 124s Target id: _atom_site.fract_xyz 124s Found explicit loop category alias: a for atom_site 124s Target id: _cell.reciprocal_length_a 124s Target id: _geom_contact.distance 124s Found explicit loop category alias: c for geom_contact 124s Found category used as item tag: subscribing 124s Set sub_subject to atom_site 124s Target id: _atom_sites_cartn_transform.mat_12 124s Target id: _display_colour.rgb 124s Found explicit loop category alias: c for display_colour 124s Target id: _space_group_symop.seitz_matrix 124s Target id: _exptl_crystal.density_diffrn 124s Target id: atom_type 124s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 124s typelist = list() 124s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 124s print('names in cat = %s' % repr(__pyallitems)) 124s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 124s print('names in cat -> %s' % repr(__pycitems)) 124s if len(__pycitems)==0: 124s __pydummy = ciffile['_atom_site.label'] 124s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 124s print('After category creation, names in cat ->' + repr(__pycitems)) 124s 124s __loop_range1 = range(len(ciffile[__pycitems[0]])) 124s for __pi1 in __loop_range1: 124s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 124s if type not in typelist: 124s typelist = drel_runtime.aug_append(typelist,type) 124s 124s 124s 124s for type in copy(typelist): 124s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 124s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 124s 124s 124s 124s Target id: _diffrn_reflns.limit_max 124s Found explicit loop category alias: t for diffrn_reflns 124s Target id: _cell.metric_tensor 124s Found explicit loop category alias: c for cell 124s Target id: _atom_type_scat.dispersion_imag 124s Found explicit loop category alias: q for atom_type_scat 124s Target id: _diffrn_reflns_transf_matrix.tij 124s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 124s Target id: _model_site.fract_xyz 124s Found explicit loop category alias: m for model_site 124s Found category used as item tag: subscribing 124s Set sub_subject to atom_site 124s Target id: _model_site.adp_eigen_system 124s Target id: _atom_type_scat.dispersion_real 124s Found explicit loop category alias: q for atom_type_scat 124s Target id: _atom_type.radius_contact 124s Target id: _atom_sites_cartn_transform.matrix 124s Target id: _cell.vector_c 124s Target id: _refln.phase_calc 124s Target id: _geom_hbond.angle_dha 124s Found explicit loop category alias: a for geom_hbond 124s Found category used as item tag: subscribing 124s Set sub_subject to atom_site 124s Target id: geom_torsion 124s Syntax error at position 1410, line 27385 token =, value = 124s Surrounding text: .atom_site_label_1 = m1.label 124s .atom_site_label_2 *= m2.label 124s .atom_site_label_3 = m3.label 124s 124s Syntax error in method for geom_torsion; leaving as is 124s ("", 'SyntaxError()') 124s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 124s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 124s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 124s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 124s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 124s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 124s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 124s tok = call_errorfunc(self.errorfunc, errtoken, self) 124s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 124s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 124s r = errorfunc(token) 124s ^^^^^^^^^^^^^^^^ 124s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 124s raise SyntaxError 124s None 124s Target id: _cell.reciprocal_vector_a 124s Found explicit loop category alias: c for cell 124s Target id: _refine_diff.density_rms 124s Target id: _refln.f_squared_meas 124s Target id: _space_group_symop.rt 124s Target id: _cell.reciprocal_metric_tensor 124s Found explicit loop category alias: c for cell 124s Target id: _atom_site.site_symmetry_multiplicity 124s Found explicit loop category alias: a for atom_site 124s Target id: _atom_site.cartn_xyz 124s Found explicit loop category alias: a for atom_site 124s Target id: _atom_site.tensor_beta 124s Found explicit loop category alias: a for atom_site 124s Target id: _diffrn_orient_matrix.ubij 124s Found explicit loop category alias: o for diffrn_orient_matrix 124s Target id: _space_group.crystal_system 124s Target id: _cell.reciprocal_vector_c 124s Found explicit loop category alias: c for cell 124s Target id: _space_group_symop.t 124s Target id: _refln.f_squared_meas_su 124s Target id: _atom_sites_cartn_transform.mat_11 124s Target id: _atom_sites_cartn_transform.mat_21 124s Target id: _refine_ls.r_factor_all 124s Target id: _reflns.limit_min 124s Found explicit loop category alias: t for reflns 124s Target id: _refine_diff.density_max 124s Target id: _atom_sites_cartn_transform.mat_33 124s Target id: _diffrn_reflns.limit_min 124s Found explicit loop category alias: t for diffrn_reflns 124s Target id: _atom_sites_cartn_transform.mat_13 124s Target id: _space_group.multiplicity 124s Target id: _model_site.radius_bond 124s Found explicit loop category alias: m for model_site 124s Found category used as item tag: subscribing 124s Set sub_subject to atom_type 124s Target id: _cell.atomic_mass 124s Target id: _refln.sin_theta_over_lambda 124s Found explicit loop category alias: r for refln 124s Target id: _atom_site_aniso.matrix_u 124s Found explicit loop category alias: a for atom_site_aniso 124s Target id: _refln.f_squared_calc 124s Target id: _diffrn_orient_refln.hkl 124s Found explicit loop category alias: a for diffrn_orient_refln 124s Target id: _atom_site_aniso.type_symbol 124s Target id: _cell.reciprocal_length_b 124s Target id: _atom_sites_fract_transform.matrix 124s Found explicit loop category alias: a for atom_sites_fract_transform 124s Target id: _geom_hbond.distance_da 124s Found explicit loop category alias: g for geom_hbond 124s Found category used as item tag: subscribing 124s Set sub_subject to atom_site 124s Found category used as item tag: subscribing 124s Set sub_subject to atom_site 124s Target id: _atom_sites_cartn_transform.mat_22 124s Target id: _exptl_crystal_face.hkl 124s Found explicit loop category alias: f for exptl_crystal_face 124s Target id: _cell.reciprocal_vector_b 124s Found explicit loop category alias: c for cell 124s Target id: _refln.d_spacing 124s Target id: model_site 124s Found category used as item tag: subscribing 124s Set sub_subject to atom_type 124s Found category used as item tag: subscribing 124s Set sub_subject to atom_type 124s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 124s atomlist = list() 124s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 124s print('names in cat = %s' % repr(__pyallitems)) 124s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 124s print('names in cat -> %s' % repr(__pycitems)) 124s if len(__pycitems)==0: 124s __pydummy = ciffile['_atom_site.label'] 124s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 124s print('After category creation, names in cat ->' + repr(__pycitems)) 124s 124s __loop_range1 = range(len(ciffile[__pycitems[0]])) 124s for __pi1 in __loop_range1: 124s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 124s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 124s 124s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 124s 124s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 124s 124s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 124s 124s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 124s 124s 124s molelist = list() 124s dmin = ciffile['_geom.bond_distance_min'] 124s m = 0 124s n = 0 124s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 124s if m1!=0: 124s continue 124s 124s m = drel_runtime.aug_add(m,1) 124s 124s n = drel_runtime.aug_add(n,1) 124s 124s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 124s 124s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 124s 124s while True: 124s connect = "no" 124s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 124s if m2!=m: 124s continue 124s 124s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 124s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 124s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 124s print('names in cat = %s' % repr(__pyallitems)) 124s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 124s print('names in cat -> %s' % repr(__pycitems)) 124s if len(__pycitems)==0: 124s __pydummy = ciffile['_space_group_symop.id'] 124s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 124s print('After category creation, names in cat ->' + repr(__pycitems)) 124s 124s __loop_range2 = range(len(ciffile[__pycitems[0]])) 124s for ns in __loop_range2: 124s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 124s bxyz,tran = Closest( axyz,a2,ciffile) 124s 124s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 124s 124s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 124s 124s 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 }"] 124s 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 }'] 124s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 124s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 124s def Symop (n,t,ciffile): 124s d = drel_runtime.drel_add(t,5) 124s 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])) 124s 124s 124s return Symop 124s 124s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 124s def SymKey (s,ciffile): 124s if s=='.': 124s n = 1 124s 124s else: 124s n = int( s[0]) 124s 124s SymKey = n 124s 124s 124s return SymKey 124s 124s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 124s def SymLat (s,ciffile): 124s if s[0]==' ': 124s v = StarList([5,5,5]) 124s 124s else: 124s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 124s 124s SymLat = numpy.subtract(v,5) 124s 124s 124s return SymLat 124s 124s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 124s def Closest (v,w,ciffile): 124s d = numpy.subtract(v,w) 124s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 124s 124s Closest = list( [drel_runtime.drel_add(v,t),t]) 124s 124s 124s return Closest 124s 124s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 124s def AtomType (s,ciffile): 124s m = len( s) 124s n = 1 124s 124s if m>1 and s[1] not in '0123456789': 124s n = 2 124s 124s 124s if m>2 and s[2] in '+-': 124s n = 3 124s 124s 124s if m>3 and s[3] in '+-': 124s n = 4 124s 124s 124s AtomType = s[0:n] 124s 124s 124s return AtomType 124s 124s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 124s def SeitzFromJones (j,ciffile): 124s joneschrs = "123456xyz/,+- " 124s 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') 124s 124s axis = 0 124s 124s sign = 1 124s 124s inum = 0 124s 124s for i in range(0,numpy.subtract(len( j),1)+1,1): 124s c = j[i] 124s if c not in joneschrs: 124s print( 'illegal char in symmetry xyz') 124s 124s 124s if c==' ': 124s continue 124s 124s 124s if c==',': 124s axis = drel_runtime.aug_add(axis,1) 124s inum = 0 124s 124s sign = 1 124s 124s 124s elif c=='+': 124s sign = drel_runtime.drel_dot(+1,1) 124s 124s elif c=='-': 124s sign = drel_runtime.drel_dot(-1,1) 124s 124s elif c=='x': 124s s[axis,0] = sign 124s 124s elif c=='y': 124s s[axis,1] = sign 124s 124s elif c=='z': 124s s[axis,2] = sign 124s 124s else: 124s if inum==0: 124s m = int( c) 124s 124s if inum==1 and c!='/': 124s print( 'illegal num in symmetry xyz') 124s 124s 124s if inum==2: 124s n = int( c) 124s if n==5: 124s print( 'illegal translation in symmetry xyz') 124s 124s 124s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 124s 124s sign = 1 124s 124s 124s 124s inum = drel_runtime.aug_add(inum,1) 124s 124s 124s 124s 124s 124s SeitzFromJones = s 124s 124s 124s return SeitzFromJones 124s 124s Set sub_subject to space_group_symop 124s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 124s def SymEquiv (c,x,ciffile): 124s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 124s 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)) 124s 124s 124s return SymEquiv 124s 124s _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] 124s All recursive calls will set allow_defaults to False 124s Recursion watch: call stack: ['_model_site.adp_eigen_system'] 124s Aliases for _model_site.adp_eigen_system: [] 124s Executing function for _model_site.adp_eigen_system: 124s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] 124s Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] 124s Executing function for _model_site.adp_matrix_beta: 124s _model_site.label: is_value False provide_value True value ['o1', 'o2'] 124s _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] 124s Function passed variables 'o1' '1_555' 124s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _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)'] 124s _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)'] 124s _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)'] 124s _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)'] 124s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 124s _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'] 124s Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _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)'] 124s _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)'] 124s _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)'] 124s _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)'] 124s _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)'] 124s _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)'] 124s Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] 124s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] 124s Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] 124s Executing function for _space_group_symop.id: 124s _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'] 124s Function passed variables 0 124s Function passed variables 1 124s Function passed variables 2 124s Function passed variables 3 124s Adding _space_group_symop.id, found pre-existing names: ['_space_group_symop.operation_xyz'] 124s _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'] 124s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 124s 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']} 124s Set _space_group_symop.id to derived value [1, 2, 3, 4] 124s Test key is [1, 2, 3, 4] 124s Getting packet for key 1 124s _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'] 124s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 124s Keyed packet: ['+x,+y,+z', 1] 124s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R'] 124s Aliases for _space_group_symop.R: [] 124s Executing function for _space_group_symop.R: 124s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R', '_space_group_symop.seitz_matrix'] 124s Aliases for _space_group_symop.seitz_matrix: [] 124s Executing function for _space_group_symop.seitz_matrix: 124s _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'] 124s Function passed variables '+x,+y,+z' 124s Multiply 1 and 1 124s Multiply 1 and 1 124s Multiply 1 and 1 124s Function passed variables '1/2-x,1/2+y,-z' 124s Multiply 1 and 1 124s Multiply -1 and 1 124s Multiply 1 and 1 124s Multiply 1 and 1 124s Multiply -1 and 1 124s Function passed variables '-x,-y,-z' 124s Multiply -1 and 1 124s Multiply -1 and 1 124s Multiply -1 and 1 124s Function passed variables '1/2+x,1/2-y,+z' 124s Multiply 1 and 1 124s Multiply 1 and 1 124s Multiply 1 and 1 124s Multiply -1 and 1 124s Multiply 1 and 1 124s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id'] 124s _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'] 124s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 124s 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']} 124s 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]]] 124s 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]] 124s 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]] 124s 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]] 124s 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]] 124s Adding _space_group_symop.R, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id'] 124s _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]]] 124s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s 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']} 124s _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'] 124s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 124s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 124s [0., 1., 0., 0.], 124s [0., 0., 1., 0.], 124s [0., 0., 0., 1.]]), array([[1., 0., 0.], 124s [0., 1., 0.], 124s [0., 0., 1.]])] 124s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta'] 124s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 124s Executing function for _atom_site.tensor_beta: 124s _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)'] 124s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 124s Function passed variables 'o1' 'uani' 0.035 None 124s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 124s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 124s _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)'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 124s Aliases for _atom_site_aniso.matrix_u: [] 124s Executing function for _atom_site_aniso.matrix_u: 124s _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)'] 124s _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)'] 124s _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)'] 124s _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)'] 124s _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)'] 124s _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)'] 124s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 124s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 124s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 124s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 124s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 124s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 124s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 124s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 124s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 124s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 124s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_11', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_22', '_atom_site_aniso.u_23', '_atom_site_aniso.u_33', '_atom_site_aniso.label'] 124s _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)'] 124s _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]]] 124s 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']} 124s 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]]] 124s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 124s Aliases for _cell.convert_uij_to_betaij: [] 124s Executing function for _cell.convert_uij_to_betaij: 124s Multiply 1.4142 and 3.141592653589793 124s 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'] 124s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 124s Executing function for _cell.reciprocal_length_a: 124s 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'] 124s Aliases for _cell.reciprocal_vector_a: [] 124s Executing function for _cell.reciprocal_vector_a: 124s 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'] 124s Aliases for _cell.vector_b: [] 124s Executing function for _cell.vector_b: 124s 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'] 124s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 124s Executing function for _cell.orthogonal_matrix: 124s _cell.length_a: is_value False provide_value True value '11.520(12)' 124s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 124s Multiply 11.52 and 0.9998942911478927 124s 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'] 124s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 124s Executing function for _cell.reciprocal_angle_gamma: 124s _cell.angle_alpha: is_value False provide_value True value '90.00000' 124s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 124s Multiply 6.123233995736766e-17 and -0.014539825647274367 124s _cell.angle_gamma: is_value False provide_value True value '90.00000' 124s _cell.angle_alpha: is_value False provide_value True value '90.00000' 124s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 124s Multiply 1.0 and 0.9998942911478927 124s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 124s Multiply 11.518782234023725 and 1.0 124s _cell.length_a: is_value False provide_value True value '11.520(12)' 124s Multiply -1 and 11.52 124s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 124s Multiply -11.52 and 0.9998942911478927 124s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 124s Multiply -11.518782234023725 and -1.6081226496766364e-16 124s _cell.length_b: is_value False provide_value True value '11.210(11)' 124s _cell.angle_alpha: is_value False provide_value True value '90.00000' 124s Multiply 11.21 and 1.0 124s _cell.length_a: is_value False provide_value True value '11.520(12)' 124s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 124s Multiply 11.52 and -0.014539825647274367 124s _cell.length_b: is_value False provide_value True value '11.210(11)' 124s _cell.angle_alpha: is_value False provide_value True value '90.00000' 124s Multiply 11.21 and 6.123233995736766e-17 124s _cell.length_c: is_value False provide_value True value '4.920(5)' 124s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 124s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 124s 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'] 124s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 124s Executing function for _cell.vector_c: 124s _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]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 124s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 124s _cell.volume: is_value False provide_value True value '635.3' 124s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 124s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 124s 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'] 124s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 124s Executing function for _cell.reciprocal_length_b: 124s 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'] 124s Aliases for _cell.reciprocal_vector_b: [] 124s Executing function for _cell.reciprocal_vector_b: 124s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 124s 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'] 124s Aliases for _cell.vector_a: [] 124s Executing function for _cell.vector_a: 124s _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]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 124s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 124s _cell.volume: is_value False provide_value True value '635.3' 124s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 124s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 124s 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'] 124s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 124s Executing function for _cell.reciprocal_length_c: 124s 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'] 124s Aliases for _cell.reciprocal_vector_c: [] 124s Executing function for _cell.reciprocal_vector_c: 124s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 124s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 124s _cell.volume: is_value False provide_value True value '635.3' 124s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 124s Set _cell.reciprocal_length_c to derived value 0.20327278451125455 124s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 124s [0. , 0.08920574, 0. ], 124s [0. , 0. , 0.20327278]]) 124s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 124s [0. , 0.39632687, 0. ], 124s [0. , 0. , 0.90310853]]) 124s Multiply matrix([[0.3857026 , 0. , 0. ], 124s [0. , 0.39632687, 0. ], 124s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 124s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 124s [-0.00317061, 0.01307879, -0.00277429], 124s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 124s [0. , 0.39632687, 0. ], 124s [0. , 0. , 0.90310853]]) 124s Function passed variables 'o2' 'uiso' 0.033 None 124s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 124s Aliases for _cell.convert_uiso_to_uij: [] 124s Executing function for _cell.convert_uiso_to_uij: 124s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 124s 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'] 124s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 124s Executing function for _cell.reciprocal_angle_beta: 124s _cell.angle_alpha: is_value False provide_value True value '90.00000' 124s _cell.angle_gamma: is_value False provide_value True value '90.00000' 124s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 124s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 124s _cell.angle_alpha: is_value False provide_value True value '90.00000' 124s _cell.angle_gamma: is_value False provide_value True value '90.00000' 124s Multiply 1.0 and 1.0 124s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 124s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 124s 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'] 124s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 124s Executing function for _cell.reciprocal_angle_alpha: 124s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 124s _cell.angle_gamma: is_value False provide_value True value '90.00000' 124s Multiply -0.014539825647274367 and 6.123233995736766e-17 124s _cell.angle_alpha: is_value False provide_value True value '90.00000' 124s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 124s _cell.angle_gamma: is_value False provide_value True value '90.00000' 124s Multiply 0.9998942911478927 and 1.0 124s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 124s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 124s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 124s 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]] 124s 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]] 124s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 124s Multiply array([[0.3857026 , 0. , 0. ], 124s [0. , 0.39632687, 0. ], 124s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 124s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 124s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 124s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 124s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 124s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 124s [0. , 0.39632687, 0. ], 124s [0. , 0. , 0.90310853]]) 124s Function passed variables 'o3' 'uani' 0.043 None 124s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 124s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U'] 124s _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)'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _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]]] 124s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 124s Multiply array([[0.3857026 , 0. , 0. ], 124s [0. , 0.39632687, 0. ], 124s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 124s [-0.003, 0.033, -0.007], 124s [ 0.018, -0.007, 0.064]]) 124s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 124s [-0.00118898, 0.01307879, -0.00277429], 124s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 124s [0. , 0.39632687, 0. ], 124s [0. , 0. , 0.90310853]]) 124s Function passed variables 'c1' 'uani' 0.029 None 124s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 124s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U'] 124s _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)'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _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]]] 124s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 124s Multiply array([[0.3857026 , 0. , 0. ], 124s [0. , 0.39632687, 0. ], 124s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 124s [ 0. , 0.036, -0.004], 124s [ 0.005, -0.004, 0.023]]) 124s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 124s [ 0. , 0.01426777, -0.00158531], 124s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 124s [0. , 0.39632687, 0. ], 124s [0. , 0. , 0.90310853]]) 124s Function passed variables 'c2' 'uani' 0.031 None 124s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 124s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U'] 124s _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)'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _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]]] 124s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 124s Multiply array([[0.3857026 , 0. , 0. ], 124s [0. , 0.39632687, 0. ], 124s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 124s [ 0.003, 0.032, -0.007], 124s [ 0.003, -0.007, 0.035]]) 124s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 124s [ 0.00118898, 0.01268246, -0.00277429], 124s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 124s [0. , 0.39632687, 0. ], 124s [0. , 0. , 0.90310853]]) 124s Function passed variables 'c3' 'uani' 0.04 None 124s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 124s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U'] 124s _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)'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _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]]] 124s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 124s Multiply array([[0.3857026 , 0. , 0. ], 124s [0. , 0.39632687, 0. ], 124s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 124s [ 0.011, 0.041, -0.01 ], 124s [ 0.003, -0.01 , 0.035]]) 124s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 124s [ 0.0043596 , 0.0162494 , -0.00396327], 124s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 124s [0. , 0.39632687, 0. ], 124s [0. , 0. , 0.90310853]]) 124s Function passed variables 'c4' 'uani' 0.045 None 124s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 124s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U'] 124s _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)'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _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]]] 124s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 124s Multiply array([[0.3857026 , 0. , 0. ], 124s [0. , 0.39632687, 0. ], 124s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 124s [ 0.014, 0.034, -0.01 ], 124s [-0.006, -0.01 , 0.045]]) 124s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 124s [ 0.00554858, 0.01347511, -0.00396327], 124s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 124s [0. , 0.39632687, 0. ], 124s [0. , 0. , 0.90310853]]) 124s Function passed variables 'c5' 'uani' 0.045 None 124s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 124s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U'] 124s _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)'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _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]]] 124s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 124s Multiply array([[0.3857026 , 0. , 0. ], 124s [0. , 0.39632687, 0. ], 124s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 124s [ 0.011, 0.042, -0.01 ], 124s [-0.002, -0.01 , 0.035]]) 124s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 124s [ 0.0043596 , 0.01664573, -0.00396327], 124s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 124s [0. , 0.39632687, 0. ], 124s [0. , 0. , 0.90310853]]) 124s Function passed variables 'c6' 'uani' 0.038 None 124s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 124s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U'] 124s _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)'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _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]]] 124s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 124s Multiply array([[0.3857026 , 0. , 0. ], 124s [0. , 0.39632687, 0. ], 124s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 124s [ 0.003, 0.026, -0.005], 124s [-0.002, -0.005, 0.044]]) 124s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 124s [ 0.00118898, 0.0103045 , -0.00198163], 124s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 124s [0. , 0.39632687, 0. ], 124s [0. , 0. , 0.90310853]]) 124s Function passed variables 'c7' 'uani' 0.029 None 124s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 124s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U'] 124s _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)'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _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]]] 124s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 124s Multiply array([[0.3857026 , 0. , 0. ], 124s [0. , 0.39632687, 0. ], 124s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 124s [ 0.005, 0.028, -0.002], 124s [ 0.006, -0.002, 0.031]]) 124s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 124s [ 0.00198163, 0.01109715, -0.00079265], 124s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 124s [0. , 0.39632687, 0. ], 124s [0. , 0. , 0.90310853]]) 124s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 124s _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)'] 124s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 124s 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']} 124s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _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)'] 124s _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)'] 124s _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)'] 124s _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)'] 124s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 124s _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'] 124s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 124s Compound keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0, array([[ 0.00431423, -0.00122291, 0.00592163], 124s [-0.00122291, 0.00518347, -0.00250548], 124s [ 0.00592163, -0.00250548, 0.03507102]])] 124s Multiply array([[1., 0., 0.], 124s [0., 1., 0.], 124s [0., 0., 1.]]) and array([[ 0.00431423, -0.00122291, 0.00592163], 124s [-0.00122291, 0.00518347, -0.00250548], 124s [ 0.00592163, -0.00250548, 0.03507102]]) 124s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.RT'] 124s Aliases for _space_group_symop.RT: [] 124s Executing function for _space_group_symop.RT: 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Function passed variables array([[1., 0., 0.], 124s [0., 1., 0.], 124s [0., 0., 1.]]) 124s Function passed variables array([[-1., 0., 0.], 124s [ 0., 1., 0.], 124s [ 0., 0., -1.]]) 124s Function passed variables array([[-1., 0., 0.], 124s [ 0., -1., 0.], 124s [ 0., 0., -1.]]) 124s Function passed variables array([[ 1., 0., 0.], 124s [ 0., -1., 0.], 124s [ 0., 0., 1.]]) 124s Adding _space_group_symop.RT, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id'] 124s _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]]] 124s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s 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']} 124s _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'] 124s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 124s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 124s [0., 1., 0., 0.], 124s [0., 0., 1., 0.], 124s [0., 0., 0., 1.]]), array([[1., 0., 0.], 124s [0., 1., 0.], 124s [0., 0., 1.]]), array([[1., 0., 0.], 124s [0., 1., 0.], 124s [0., 0., 1.]])] 124s Multiply matrix([[ 0.00431423, -0.00122291, 0.00592163], 124s [-0.00122291, 0.00518347, -0.00250548], 124s [ 0.00592163, -0.00250548, 0.03507102]]) and array([[1., 0., 0.], 124s [0., 1., 0.], 124s [0., 0., 1.]]) 124s Function passed variables 'o2' '1_555' 124s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _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)'] 124s _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)'] 124s _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)'] 124s _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)'] 124s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 124s _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'] 124s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 124s Keyed packet: ['o2', 0.4009, 0.5162, 0.229, 0.033, 'uiso', 1.0, array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 124s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 124s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])] 124s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _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)'] 124s _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)'] 124s _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)'] 124s _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)'] 124s _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)'] 124s _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)'] 124s _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]]] 124s Keyed packet: ['o2', 0.029, 0.031, 0.04, -0.008, 0.015, -0.01, array([[ 0.029, -0.008, 0.015], 124s [-0.008, 0.031, -0.01 ], 124s [ 0.015, -0.01 , 0.04 ]])] 124s _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'] 124s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 124s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 124s [0., 1., 0., 0.], 124s [0., 0., 1., 0.], 124s [0., 0., 0., 1.]]), array([[1., 0., 0.], 124s [0., 1., 0.], 124s [0., 0., 1.]]), array([[1., 0., 0.], 124s [0., 1., 0.], 124s [0., 0., 1.]])] 124s Multiply array([[1., 0., 0.], 124s [0., 1., 0.], 124s [0., 0., 1.]]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 124s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 124s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 124s Multiply matrix([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 124s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 124s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) and array([[1., 0., 0.], 124s [0., 1., 0.], 124s [0., 0., 1.]]) 124s Adding _model_site.adp_matrix_beta, found pre-existing names: ['_model_site.label', '_model_site.symop'] 124s _model_site.label: is_value False provide_value False value ['o1', 'o2'] 124s _model_site.adp_matrix_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]] 124s 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']} 124s Set _model_site.adp_matrix_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]] 124s Function passed variables [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 124s _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]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 124s Multiply matrix([[ 0.04969466, -0.01408649, 0.06820999], 124s [-0.01370887, 0.05810675, -0.02808647], 124s [ 0.0284118 , -0.01212214, 0.17155753]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 124s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 124s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 124s Multiply 2 and 9.869604401089358 124s Function passed variables [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]] 124s _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]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]] 124s Multiply matrix([[ 5.65490924e-02, -9.34427827e-18, 1.92518387e-03], 124s [-1.54074396e-33, 5.81067512e-02, -2.09831779e-17], 124s [-1.82145965e-17, -5.65137526e-18, 1.32393634e-01]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 124s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 126s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]). 126s Multiply 2 and 9.869604401089358 126s Adding _model_site.adp_eigen_system, found pre-existing names: ['_model_site.label', '_model_site.adp_matrix_beta', '_model_site.symop'] 126s _model_site.label: is_value False provide_value False value ['o1', 'o2'] 126s _model_site.adp_eigen_system: is_value False provide_value True value [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] 126s 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']} 126s Set _model_site.adp_eigen_system to derived value [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] 126s adp eigensystem is: [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] 126s CIF_CORE3.0.06 is a DDLm dictionary 126s Import mode All applied to following frames 126s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_.33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 126s COM_VAL1.4.05 is a DDLm dictionary 126s Import mode All applied to following frames 126s [] 126s Loopable cats:[] 126s Expansion list:{} 126s Expansion cat/obj values: {} 126s Keys for categories{} 126s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 126s TEMPL_ATTR1.4.08 is a DDLm dictionary 126s Import mode All applied to following frames 126s [] 126s Loopable cats:[] 126s Expansion list:{} 126s Expansion cat/obj values: {} 126s Keys for categories{} 126s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 126s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 126s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 126s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 126s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 126s Doing full dictionary initialisation 126s Target id: _geom_angle.value 126s Found explicit loop category alias: a for geom_angle 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_site 126s Target id: _refine_diff.density_min 126s Target id: _refln.a_meas 126s Target id: geom_angle 126s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 126s dmin = ciffile['_geom.bond_distance_min'] 126s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 126s print('names in cat = %s' % repr(__pyallitems)) 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('names in cat -> %s' % repr(__pycitems)) 126s if len(__pycitems)==0: 126s __pydummy = ciffile['_model_site.label'] 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('After category creation, names in cat ->' + repr(__pycitems)) 126s 126s __loop_range1 = range(len(ciffile[__pycitems[0]])) 126s for i in __loop_range1: 126s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 126s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 126s print('names in cat = %s' % repr(__pyallitems)) 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('names in cat -> %s' % repr(__pycitems)) 126s if len(__pycitems)==0: 126s __pydummy = ciffile['_model_site.label'] 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('After category creation, names in cat ->' + repr(__pycitems)) 126s 126s __loop_range2 = range(len(ciffile[__pycitems[0]])) 126s for j in __loop_range2: 126s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 126s continue 126s 126s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 126s 126s d1 = numpy.linalg.norm( v1) 126s 126s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 126s continue 126s 126s 126s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 126s 126s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 126s print('names in cat = %s' % repr(__pyallitems)) 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('names in cat -> %s' % repr(__pycitems)) 126s if len(__pycitems)==0: 126s __pydummy = ciffile['_model_site.label'] 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('After category creation, names in cat ->' + repr(__pycitems)) 126s 126s __loop_range3 = range(len(ciffile[__pycitems[0]])) 126s __loop_range3 = [a for a in __loop_range3 if a > j] 126s for k in __loop_range3: 126s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 126s continue 126s 126s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 126s 126s d2 = numpy.linalg.norm( v2) 126s 126s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 126s continue 126s 126s 126s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 126s 126s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 126s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 126s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 126s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 126s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 126s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 126s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 126s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 126s 126s 126s 126s 126s 126s 126s 126s 126s Target id: _atom_type_scat.dispersion 126s Found explicit loop category alias: s for atom_type_scat 126s Target id: _cell.convert_uij_to_betaij 126s Found explicit loop category alias: c for cell 126s Target id: _space_group_symop.r 126s Target id: _atom_sites_cartn_transform.mat_23 126s Target id: _atom_sites_cartn_transform.mat_31 126s Target id: _refln.b_meas 126s Target id: _atom_type_scat.cromer_mann_coeffs 126s Found explicit loop category alias: t for atom_type_scat 126s Target id: geom_contact 126s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 126s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 126s print('names in cat = %s' % repr(__pyallitems)) 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('names in cat -> %s' % repr(__pycitems)) 126s if len(__pycitems)==0: 126s __pydummy = ciffile['_model_site.label'] 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('After category creation, names in cat ->' + repr(__pycitems)) 126s 126s __loop_range1 = range(len(ciffile[__pycitems[0]])) 126s for __pi1 in __loop_range1: 126s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 126s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 126s 126s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 126s print('names in cat = %s' % repr(__pyallitems)) 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('names in cat -> %s' % repr(__pycitems)) 126s if len(__pycitems)==0: 126s __pydummy = ciffile['_model_site.label'] 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('After category creation, names in cat ->' + repr(__pycitems)) 126s 126s __loop_range2 = range(len(ciffile[__pycitems[0]])) 126s for __pi2 in __loop_range2: 126s if ciffile["_model_site.symop"][__pi2]!='1_555': 126s continue 126s 126s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 126s 126s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 126s 126s label = ciffile["_model_site.label"][__pi2] 126s 126s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 126s print('names in cat = %s' % repr(__pyallitems)) 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('names in cat -> %s' % repr(__pycitems)) 126s if len(__pycitems)==0: 126s __pydummy = ciffile['_space_group_symop.id'] 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('After category creation, names in cat ->' + repr(__pycitems)) 126s 126s __loop_range3 = range(len(ciffile[__pycitems[0]])) 126s for ns in __loop_range3: 126s 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]) 126s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 126s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 126s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 126s tran = list( StarList([i,j,k])) 126s bxyz = drel_runtime.drel_add(axyz,tran) 126s 126s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 126s 126s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 126s 126s if dradc: 126s continue 126s 126s 126s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 126s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 126s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 126s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 126s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 126s 126s 126s 126s 126s 126s 126s 126s 126s 126s 126s 126s 126s Target id: _refln.f_meas 126s Target id: _atom_type_scat.hi_ang_fox_coeffs 126s Found explicit loop category alias: t for atom_type_scat 126s Target id: _geom_hbond.distance_ha 126s Found explicit loop category alias: g for geom_hbond 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_site 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_site 126s Target id: _model_site.radius_contact 126s Found explicit loop category alias: m for model_site 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_type 126s Target id: _refln.hkl 126s Found explicit loop category alias: r for refln 126s Target id: _refln.form_factor_table 126s Found explicit loop category alias: r for refln 126s Target id: _atom_sites_fract_transform.vector 126s Found explicit loop category alias: t for atom_sites_fract_transform 126s Target id: _refln.f_complex 126s Found explicit loop category alias: r for refln 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_type_scat 126s Target id: _refln.a_calc 126s Target id: _refine_ls.f_calc_precision 126s Target id: _refln.f_calc 126s Target id: _cell_measurement_refln.hkl 126s Found explicit loop category alias: c for cell_measurement_refln 126s Target id: _cell.reciprocal_orthogonal_matrix 126s Target id: _cell.vector_b 126s Target id: _diffrn_standard_refln.hkl 126s Found explicit loop category alias: d for diffrn_standard_refln 126s Target id: _diffrn_refln.hkl 126s Found explicit loop category alias: a for diffrn_refln 126s Target id: _atom_sites_cartn_transform.vector 126s Target id: _atom_site.type_symbol 126s Target id: _cell.reciprocal_angle_alpha 126s Found explicit loop category alias: c for cell 126s Target id: _model_site.adp_matrix_beta 126s Found explicit loop category alias: m for model_site 126s Set sub_subject to atom_site 126s Set sub_subject to space_group_symop 126s Target id: _cell.convert_uiso_to_uij 126s Found explicit loop category alias: c for cell 126s Target id: _atom_sites_cartn_transform.mat_32 126s Target id: _atom_site_aniso.matrix_b 126s Found explicit loop category alias: a for atom_site_aniso 126s Target id: geom_bond 126s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 126s dmin = ciffile['_geom.bond_distance_min'] 126s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 126s print('names in cat = %s' % repr(__pyallitems)) 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('names in cat -> %s' % repr(__pycitems)) 126s if len(__pycitems)==0: 126s __pydummy = ciffile['_model_site.label'] 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('After category creation, names in cat ->' + repr(__pycitems)) 126s 126s __loop_range1 = range(len(ciffile[__pycitems[0]])) 126s for i in __loop_range1: 126s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 126s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 126s print('names in cat = %s' % repr(__pyallitems)) 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('names in cat -> %s' % repr(__pycitems)) 126s if len(__pycitems)==0: 126s __pydummy = ciffile['_model_site.label'] 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('After category creation, names in cat ->' + repr(__pycitems)) 126s 126s __loop_range2 = range(len(ciffile[__pycitems[0]])) 126s for j in __loop_range2: 126s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 126s continue 126s 126s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 126s 126s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 126s continue 126s 126s 126s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 126s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 126s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 126s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 126s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 126s 126s 126s 126s 126s 126s 126s Target id: _cell.reciprocal_length_c 126s Target id: _model_site.cartn_xyz 126s Found explicit loop category alias: m for model_site 126s Target id: _atom_type.key 126s Target id: _atom_site.fract_xyz 126s Found explicit loop category alias: a for atom_site 126s Target id: _cell.reciprocal_length_a 126s Target id: _geom_contact.distance 126s Found explicit loop category alias: c for geom_contact 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_site 126s Target id: _atom_sites_cartn_transform.mat_12 126s Target id: _display_colour.rgb 126s Found explicit loop category alias: c for display_colour 126s Target id: _space_group_symop.seitz_matrix 126s Target id: _exptl_crystal.density_diffrn 126s Target id: atom_type 126s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 126s typelist = list() 126s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 126s print('names in cat = %s' % repr(__pyallitems)) 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('names in cat -> %s' % repr(__pycitems)) 126s if len(__pycitems)==0: 126s __pydummy = ciffile['_atom_site.label'] 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('After category creation, names in cat ->' + repr(__pycitems)) 126s 126s __loop_range1 = range(len(ciffile[__pycitems[0]])) 126s for __pi1 in __loop_range1: 126s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 126s if type not in typelist: 126s typelist = drel_runtime.aug_append(typelist,type) 126s 126s 126s 126s for type in copy(typelist): 126s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 126s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 126s 126s 126s 126s Target id: _diffrn_reflns.limit_max 126s Found explicit loop category alias: t for diffrn_reflns 126s Target id: _cell.metric_tensor 126s Found explicit loop category alias: c for cell 126s Target id: _atom_type_scat.dispersion_imag 126s Found explicit loop category alias: q for atom_type_scat 126s Target id: _diffrn_reflns_transf_matrix.tij 126s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 126s Target id: _model_site.fract_xyz 126s Found explicit loop category alias: m for model_site 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_site 126s Target id: _model_site.adp_eigen_system 126s Target id: _atom_type_scat.dispersion_real 126s Found explicit loop category alias: q for atom_type_scat 126s Target id: _atom_type.radius_contact 126s Target id: _atom_sites_cartn_transform.matrix 126s Target id: _cell.vector_c 126s Target id: _refln.phase_calc 126s Target id: _geom_hbond.angle_dha 126s Found explicit loop category alias: a for geom_hbond 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_site 126s Target id: geom_torsion 126s Syntax error at position 1410, line 33439 token =, value = 126s Surrounding text: .atom_site_label_1 = m1.label 126s .atom_site_label_2 *= m2.label 126s .atom_site_label_3 = m3.label 126s 126s Syntax error in method for geom_torsion; leaving as is 126s ("", 'SyntaxError()') 126s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 126s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 126s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 126s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 126s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 126s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 126s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 126s tok = call_errorfunc(self.errorfunc, errtoken, self) 126s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 126s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 126s r = errorfunc(token) 126s ^^^^^^^^^^^^^^^^ 126s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 126s raise SyntaxError 126s None 126s Target id: _cell.reciprocal_vector_a 126s Found explicit loop category alias: c for cell 126s Target id: _refine_diff.density_rms 126s Target id: _refln.f_squared_meas 126s Target id: _space_group_symop.rt 126s Target id: _cell.reciprocal_metric_tensor 126s Found explicit loop category alias: c for cell 126s Target id: _atom_site.site_symmetry_multiplicity 126s Found explicit loop category alias: a for atom_site 126s Target id: _atom_site.cartn_xyz 126s Found explicit loop category alias: a for atom_site 126s Target id: _atom_site.tensor_beta 126s Found explicit loop category alias: a for atom_site 126s Target id: _diffrn_orient_matrix.ubij 126s Found explicit loop category alias: o for diffrn_orient_matrix 126s Target id: _space_group.crystal_system 126s Target id: _cell.reciprocal_vector_c 126s Found explicit loop category alias: c for cell 126s Target id: _space_group_symop.t 126s Target id: _refln.f_squared_meas_su 126s Target id: _atom_sites_cartn_transform.mat_11 126s Target id: _atom_sites_cartn_transform.mat_21 126s Target id: _refine_ls.r_factor_all 126s Target id: _reflns.limit_min 126s Found explicit loop category alias: t for reflns 126s Target id: _refine_diff.density_max 126s Target id: _atom_sites_cartn_transform.mat_33 126s Target id: _diffrn_reflns.limit_min 126s Found explicit loop category alias: t for diffrn_reflns 126s Target id: _atom_sites_cartn_transform.mat_13 126s Target id: _space_group.multiplicity 126s Target id: _model_site.radius_bond 126s Found explicit loop category alias: m for model_site 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_type 126s Target id: _cell.atomic_mass 126s Target id: _refln.sin_theta_over_lambda 126s Found explicit loop category alias: r for refln 126s Target id: _atom_site_aniso.matrix_u 126s Found explicit loop category alias: a for atom_site_aniso 126s Target id: _refln.f_squared_calc 126s Target id: _diffrn_orient_refln.hkl 126s Found explicit loop category alias: a for diffrn_orient_refln 126s Target id: _atom_site_aniso.type_symbol 126s Target id: _cell.reciprocal_length_b 126s Target id: _atom_sites_fract_transform.matrix 126s Found explicit loop category alias: a for atom_sites_fract_transform 126s Target id: _geom_hbond.distance_da 126s Found explicit loop category alias: g for geom_hbond 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_site 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_site 126s Target id: _atom_sites_cartn_transform.mat_22 126s Target id: _exptl_crystal_face.hkl 126s Found explicit loop category alias: f for exptl_crystal_face 126s Target id: _cell.reciprocal_vector_b 126s Found explicit loop category alias: c for cell 126s Target id: _refln.d_spacing 126s Target id: model_site 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_type 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_type 126s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 126s atomlist = list() 126s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 126s print('names in cat = %s' % repr(__pyallitems)) 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('names in cat -> %s' % repr(__pycitems)) 126s if len(__pycitems)==0: 126s __pydummy = ciffile['_atom_site.label'] 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('After category creation, names in cat ->' + repr(__pycitems)) 126s 126s __loop_range1 = range(len(ciffile[__pycitems[0]])) 126s for __pi1 in __loop_range1: 126s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 126s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 126s 126s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 126s 126s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 126s 126s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 126s 126s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 126s 126s 126s molelist = list() 126s dmin = ciffile['_geom.bond_distance_min'] 126s m = 0 126s n = 0 126s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 126s if m1!=0: 126s continue 126s 126s m = drel_runtime.aug_add(m,1) 126s 126s n = drel_runtime.aug_add(n,1) 126s 126s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 126s 126s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 126s 126s while True: 126s connect = "no" 126s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 126s if m2!=m: 126s continue 126s 126s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 126s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 126s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 126s print('names in cat = %s' % repr(__pyallitems)) 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('names in cat -> %s' % repr(__pycitems)) 126s if len(__pycitems)==0: 126s __pydummy = ciffile['_space_group_symop.id'] 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('After category creation, names in cat ->' + repr(__pycitems)) 126s 126s __loop_range2 = range(len(ciffile[__pycitems[0]])) 126s for ns in __loop_range2: 126s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 126s bxyz,tran = Closest( axyz,a2,ciffile) 126s 126s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 126s 126s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 126s 126s 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 }"] 126s 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 }'] 126s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 126s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 126s def Symop (n,t,ciffile): 126s d = drel_runtime.drel_add(t,5) 126s 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])) 126s 126s 126s return Symop 126s 126s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 126s def SymKey (s,ciffile): 126s if s=='.': 126s n = 1 126s 126s else: 126s n = int( s[0]) 126s 126s SymKey = n 126s 126s 126s return SymKey 126s 126s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 126s def SymLat (s,ciffile): 126s if s[0]==' ': 126s v = StarList([5,5,5]) 126s 126s else: 126s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 126s 126s SymLat = numpy.subtract(v,5) 126s 126s 126s return SymLat 126s 126s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 126s def Closest (v,w,ciffile): 126s d = numpy.subtract(v,w) 126s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 126s 126s Closest = list( [drel_runtime.drel_add(v,t),t]) 126s 126s 126s return Closest 126s 126s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 126s def AtomType (s,ciffile): 126s m = len( s) 126s n = 1 126s 126s if m>1 and s[1] not in '0123456789': 126s n = 2 126s 126s 126s if m>2 and s[2] in '+-': 126s n = 3 126s 126s 126s if m>3 and s[3] in '+-': 126s n = 4 126s 126s 126s AtomType = s[0:n] 126s 126s 126s return AtomType 126s 126s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 126s def SeitzFromJones (j,ciffile): 126s joneschrs = "123456xyz/,+- " 126s 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') 126s 126s axis = 0 126s 126s sign = 1 126s 126s inum = 0 126s 126s for i in range(0,numpy.subtract(len( j),1)+1,1): 126s c = j[i] 126s if c not in joneschrs: 126s print( 'illegal char in symmetry xyz') 126s 126s 126s if c==' ': 126s continue 126s 126s 126s if c==',': 126s axis = drel_runtime.aug_add(axis,1) 126s inum = 0 126s 126s sign = 1 126s 126s 126s elif c=='+': 126s sign = drel_runtime.drel_dot(+1,1) 126s 126s elif c=='-': 126s sign = drel_runtime.drel_dot(-1,1) 126s 126s elif c=='x': 126s s[axis,0] = sign 126s 126s elif c=='y': 126s s[axis,1] = sign 126s 126s elif c=='z': 126s s[axis,2] = sign 126s 126s else: 126s if inum==0: 126s m = int( c) 126s 126s if inum==1 and c!='/': 126s print( 'illegal num in symmetry xyz') 126s 126s 126s if inum==2: 126s n = int( c) 126s if n==5: 126s print( 'illegal translation in symmetry xyz') 126s 126s 126s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 126s 126s sign = 1 126s 126s 126s 126s inum = drel_runtime.aug_add(inum,1) 126s 126s 126s 126s 126s 126s SeitzFromJones = s 126s 126s 126s return SeitzFromJones 126s 126s Set sub_subject to space_group_symop 126s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 126s def SymEquiv (c,x,ciffile): 126s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 126s 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)) 126s 126s 126s return SymEquiv 127s 127s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 127s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 127s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 127s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 127s Keyed packet: ['O', '0', '15.999', '12'] 127s All recursive calls will set allow_defaults to False 127s Recursion watch: call stack: ['_atom_type_scat.symbol'] 127s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 127s **Tried pullbacks, obtained for atom_type_scat {} 127s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is False 127s All recursive calls will set allow_defaults to True 127s Recursion watch: call stack: ['_atom_type_scat.symbol'] 127s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 127s **Tried pullbacks, obtained for atom_type_scat {} 127s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 127s In StarBlock.__getitem__, StarDerivationFailure('_atom_type_scat.symbol') 127s All recursive calls will set allow_defaults to False 127s Recursion watch: call stack: ['_atom_type_scat.symbol'] 127s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 127s **Tried pullbacks, obtained for atom_type_scat {} 127s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 127s CIF_CORE3.0.06 is a DDLm dictionary 127s Import mode All applied to following frames 127s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 127s COM_VAL1.4.05 is a DDLm dictionary 127s Import mode All applied to following frames 127s [] 127s Loopable cats:[] 127s Expansion list:{} 127s Expansion cat/obj values: {} 127s Keys for categories{} 127s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 127s TEMPL_ATTR1.4.08 is a DDLm dictionary 127s Import mode All applied to following frames 127s [] 127s Loopable cats:[] 127s Expansion list:{} 127s Expansion cat/obj values: {} 127s Keys for categories{} 127s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 127s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 127s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 127s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 127s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 127s Doing full dictionary initialisation 127s Target id: _geom_angle.value 127s Found explicit loop category alias: a for geom_angle 127s Found category used as item tag: subscribing 127s Set sub_subject to atom_site 127s Target id: _refine_diff.density_min 127s Target id: _refln.a_meas 127s Target id: geom_angle 127s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 127s dmin = ciffile['_geom.bond_distance_min'] 127s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 127s print('names in cat = %s' % repr(__pyallitems)) 127s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 127s print('names in cat -> %s' % repr(__pycitems)) 127s if len(__pycitems)==0: 127s __pydummy = ciffile['_model_site.label'] 127s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 127s print('After category creation, names in cat ->' + repr(__pycitems)) 127s 127s __loop_range1 = range(len(ciffile[__pycitems[0]])) 127s for i in __loop_range1: 127s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 127s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 127s print('names in cat = %s' % repr(__pyallitems)) 127s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 127s print('names in cat -> %s' % repr(__pycitems)) 127s if len(__pycitems)==0: 127s __pydummy = ciffile['_model_site.label'] 127s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 127s print('After category creation, names in cat ->' + repr(__pycitems)) 127s 127s __loop_range2 = range(len(ciffile[__pycitems[0]])) 127s for j in __loop_range2: 127s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 127s continue 127s 127s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 127s 127s d1 = numpy.linalg.norm( v1) 127s 127s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 127s continue 127s 127s 127s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 127s 127s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 127s print('names in cat = %s' % repr(__pyallitems)) 127s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 127s print('names in cat -> %s' % repr(__pycitems)) 127s if len(__pycitems)==0: 127s __pydummy = ciffile['_model_site.label'] 127s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 127s print('After category creation, names in cat ->' + repr(__pycitems)) 127s 127s __loop_range3 = range(len(ciffile[__pycitems[0]])) 127s __loop_range3 = [a for a in __loop_range3 if a > j] 127s for k in __loop_range3: 127s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 127s continue 127s 127s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 127s 127s d2 = numpy.linalg.norm( v2) 127s 127s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 127s continue 127s 127s 127s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 127s 127s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 127s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 127s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 127s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 127s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 127s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 127s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 127s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 127s 127s 127s 127s 127s 127s 127s 127s 127s Target id: _atom_type_scat.dispersion 127s Found explicit loop category alias: s for atom_type_scat 127s Target id: _cell.convert_uij_to_betaij 127s Found explicit loop category alias: c for cell 127s Target id: _space_group_symop.r 127s Target id: _atom_sites_cartn_transform.mat_23 127s Target id: _atom_sites_cartn_transform.mat_31 127s Target id: _refln.b_meas 127s Target id: _atom_type_scat.cromer_mann_coeffs 127s Found explicit loop category alias: t for atom_type_scat 127s Target id: geom_contact 127s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 127s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 127s print('names in cat = %s' % repr(__pyallitems)) 127s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 127s print('names in cat -> %s' % repr(__pycitems)) 127s if len(__pycitems)==0: 127s __pydummy = ciffile['_model_site.label'] 127s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 127s print('After category creation, names in cat ->' + repr(__pycitems)) 127s 127s __loop_range1 = range(len(ciffile[__pycitems[0]])) 127s for __pi1 in __loop_range1: 127s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 127s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 127s 127s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 127s print('names in cat = %s' % repr(__pyallitems)) 127s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 127s print('names in cat -> %s' % repr(__pycitems)) 127s if len(__pycitems)==0: 127s __pydummy = ciffile['_model_site.label'] 127s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 127s print('After category creation, names in cat ->' + repr(__pycitems)) 127s 127s __loop_range2 = range(len(ciffile[__pycitems[0]])) 127s for __pi2 in __loop_range2: 127s if ciffile["_model_site.symop"][__pi2]!='1_555': 127s continue 127s 127s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 127s 127s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 127s 127s label = ciffile["_model_site.label"][__pi2] 127s 127s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 127s print('names in cat = %s' % repr(__pyallitems)) 127s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 127s print('names in cat -> %s' % repr(__pycitems)) 127s if len(__pycitems)==0: 127s __pydummy = ciffile['_space_group_symop.id'] 127s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 127s print('After category creation, names in cat ->' + repr(__pycitems)) 127s 127s __loop_range3 = range(len(ciffile[__pycitems[0]])) 127s for ns in __loop_range3: 127s 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]) 127s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 127s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 127s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 127s tran = list( StarList([i,j,k])) 127s bxyz = drel_runtime.drel_add(axyz,tran) 127s 127s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 127s 127s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 127s 127s if dradc: 127s continue 127s 127s 127s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 127s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 127s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 127s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 127s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 127s 127s 127s 127s 127s 127s 127s 127s 127s 127s 127s 127s 127s Target id: _refln.f_meas 127s Target id: _atom_type_scat.hi_ang_fox_coeffs 127s Found explicit loop category alias: t for atom_type_scat 127s Target id: _geom_hbond.distance_ha 127s Found explicit loop category alias: g for geom_hbond 127s Found category used as item tag: subscribing 127s Set sub_subject to atom_site 127s Found category used as item tag: subscribing 127s Set sub_subject to atom_site 127s Target id: _model_site.radius_contact 127s Found explicit loop category alias: m for model_site 127s Found category used as item tag: subscribing 127s Set sub_subject to atom_type 127s Target id: _refln.hkl 127s Found explicit loop category alias: r for refln 127s Target id: _refln.form_factor_table 127s Found explicit loop category alias: r for refln 127s Target id: _atom_sites_fract_transform.vector 127s Found explicit loop category alias: t for atom_sites_fract_transform 127s Target id: _refln.f_complex 127s Found explicit loop category alias: r for refln 127s Found category used as item tag: subscribing 127s Set sub_subject to atom_type_scat 127s Target id: _refln.a_calc 127s Target id: _refine_ls.f_calc_precision 127s Target id: _refln.f_calc 127s Target id: _cell_measurement_refln.hkl 127s Found explicit loop category alias: c for cell_measurement_refln 127s Target id: _cell.reciprocal_orthogonal_matrix 127s Target id: _cell.vector_b 127s Target id: _diffrn_standard_refln.hkl 127s Found explicit loop category alias: d for diffrn_standard_refln 127s Target id: _diffrn_refln.hkl 127s Found explicit loop category alias: a for diffrn_refln 127s Target id: _atom_sites_cartn_transform.vector 127s Target id: _atom_site.type_symbol 127s Target id: _cell.reciprocal_angle_alpha 127s Found explicit loop category alias: c for cell 127s Target id: _model_site.adp_matrix_beta 127s Found explicit loop category alias: m for model_site 127s Set sub_subject to atom_site 127s Set sub_subject to space_group_symop 127s Target id: _cell.convert_uiso_to_uij 127s Found explicit loop category alias: c for cell 127s Target id: _atom_sites_cartn_transform.mat_32 127s Target id: _atom_site_aniso.matrix_b 127s Found explicit loop category alias: a for atom_site_aniso 127s Target id: geom_bond 127s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 127s dmin = ciffile['_geom.bond_distance_min'] 127s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 127s print('names in cat = %s' % repr(__pyallitems)) 127s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 127s print('names in cat -> %s' % repr(__pycitems)) 127s if len(__pycitems)==0: 127s __pydummy = ciffile['_model_site.label'] 127s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 127s print('After category creation, names in cat ->' + repr(__pycitems)) 127s 127s __loop_range1 = range(len(ciffile[__pycitems[0]])) 127s for i in __loop_range1: 127s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 127s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 127s print('names in cat = %s' % repr(__pyallitems)) 127s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 127s print('names in cat -> %s' % repr(__pycitems)) 127s if len(__pycitems)==0: 127s __pydummy = ciffile['_model_site.label'] 127s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 127s print('After category creation, names in cat ->' + repr(__pycitems)) 127s 127s __loop_range2 = range(len(ciffile[__pycitems[0]])) 127s for j in __loop_range2: 127s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 127s continue 127s 127s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 127s 127s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 127s continue 127s 127s 127s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 127s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 127s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 127s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 127s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 127s 127s 127s 127s 127s 127s 127s Target id: _cell.reciprocal_length_c 127s Target id: _model_site.cartn_xyz 127s Found explicit loop category alias: m for model_site 127s Target id: _atom_type.key 127s Target id: _atom_site.fract_xyz 127s Found explicit loop category alias: a for atom_site 127s Target id: _cell.reciprocal_length_a 127s Target id: _geom_contact.distance 127s Found explicit loop category alias: c for geom_contact 127s Found category used as item tag: subscribing 127s Set sub_subject to atom_site 127s Target id: _atom_sites_cartn_transform.mat_12 127s Target id: _display_colour.rgb 127s Found explicit loop category alias: c for display_colour 127s Target id: _space_group_symop.seitz_matrix 127s Target id: _exptl_crystal.density_diffrn 127s Target id: atom_type 127s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 127s typelist = list() 127s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 127s print('names in cat = %s' % repr(__pyallitems)) 127s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 127s print('names in cat -> %s' % repr(__pycitems)) 127s if len(__pycitems)==0: 127s __pydummy = ciffile['_atom_site.label'] 127s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 127s print('After category creation, names in cat ->' + repr(__pycitems)) 127s 127s __loop_range1 = range(len(ciffile[__pycitems[0]])) 127s for __pi1 in __loop_range1: 127s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 127s if type not in typelist: 127s typelist = drel_runtime.aug_append(typelist,type) 127s 127s 127s 127s for type in copy(typelist): 127s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 127s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 127s 127s 127s 127s Target id: _diffrn_reflns.limit_max 127s Found explicit loop category alias: t for diffrn_reflns 127s Target id: _cell.metric_tensor 127s Found explicit loop category alias: c for cell 127s Target id: _atom_type_scat.dispersion_imag 127s Found explicit loop category alias: q for atom_type_scat 127s Target id: _diffrn_reflns_transf_matrix.tij 127s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 127s Target id: _model_site.fract_xyz 127s Found explicit loop category alias: m for model_site 127s Found category used as item tag: subscribing 127s Set sub_subject to atom_site 127s Target id: _model_site.adp_eigen_system 127s Target id: _atom_type_scat.dispersion_real 127s Found explicit loop category alias: q for atom_type_scat 127s Target id: _atom_type.radius_contact 127s Target id: _atom_sites_cartn_transform.matrix 127s Target id: _cell.vector_c 127s Target id: _refln.phase_calc 127s Target id: _geom_hbond.angle_dha 127s Found explicit loop category alias: a for geom_hbond 127s Found category used as item tag: subscribing 127s Set sub_subject to atom_site 127s Target id: geom_torsion 127s Syntax error at position 1410, line 39493 token =, value = 127s Surrounding text: .atom_site_label_1 = m1.label 127s .atom_site_label_2 *= m2.label 127s .atom_site_label_3 = m3.label 127s 127s Syntax error in method for geom_torsion; leaving as is 127s ("", 'SyntaxError()') 127s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 127s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 127s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 127s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 127s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 127s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 127s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 127s tok = call_errorfunc(self.errorfunc, errtoken, self) 127s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 127s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 127s r = errorfunc(token) 127s ^^^^^^^^^^^^^^^^ 127s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 127s raise SyntaxError 127s None 127s Target id: _cell.reciprocal_vector_a 127s Found explicit loop category alias: c for cell 127s Target id: _refine_diff.density_rms 127s Target id: _refln.f_squared_meas 127s Target id: _space_group_symop.rt 127s Target id: _cell.reciprocal_metric_tensor 127s Found explicit loop category alias: c for cell 127s Target id: _atom_site.site_symmetry_multiplicity 127s Found explicit loop category alias: a for atom_site 127s Target id: _atom_site.cartn_xyz 127s Found explicit loop category alias: a for atom_site 127s Target id: _atom_site.tensor_beta 127s Found explicit loop category alias: a for atom_site 127s Target id: _diffrn_orient_matrix.ubij 127s Found explicit loop category alias: o for diffrn_orient_matrix 127s Target id: _space_group.crystal_system 127s Target id: _cell.reciprocal_vector_c 127s Found explicit loop category alias: c for cell 127s Target id: _space_group_symop.t 127s Target id: _refln.f_squared_meas_su 127s Target id: _atom_sites_cartn_transform.mat_11 127s Target id: _atom_sites_cartn_transform.mat_21 127s Target id: _refine_ls.r_factor_all 127s Target id: _reflns.limit_min 127s Found explicit loop category alias: t for reflns 127s Target id: _refine_diff.density_max 127s Target id: _atom_sites_cartn_transform.mat_33 127s Target id: _diffrn_reflns.limit_min 127s Found explicit loop category alias: t for diffrn_reflns 127s Target id: _atom_sites_cartn_transform.mat_13 127s Target id: _space_group.multiplicity 127s Target id: _model_site.radius_bond 127s Found explicit loop category alias: m for model_site 127s Found category used as item tag: subscribing 127s Set sub_subject to atom_type 127s Target id: _cell.atomic_mass 127s Target id: _refln.sin_theta_over_lambda 127s Found explicit loop category alias: r for refln 127s Target id: _atom_site_aniso.matrix_u 127s Found explicit loop category alias: a for atom_site_aniso 127s Target id: _refln.f_squared_calc 127s Target id: _diffrn_orient_refln.hkl 127s Found explicit loop category alias: a for diffrn_orient_refln 127s Target id: _atom_site_aniso.type_symbol 127s Target id: _cell.reciprocal_length_b 127s Target id: _atom_sites_fract_transform.matrix 127s Found explicit loop category alias: a for atom_sites_fract_transform 127s Target id: _geom_hbond.distance_da 127s Found explicit loop category alias: g for geom_hbond 127s Found category used as item tag: subscribing 127s Set sub_subject to atom_site 127s Found category used as item tag: subscribing 127s Set sub_subject to atom_site 127s Target id: _atom_sites_cartn_transform.mat_22 127s Target id: _exptl_crystal_face.hkl 127s Found explicit loop category alias: f for exptl_crystal_face 127s Target id: _cell.reciprocal_vector_b 127s Found explicit loop category alias: c for cell 127s Target id: _refln.d_spacing 127s Target id: model_site 127s Found category used as item tag: subscribing 127s Set sub_subject to atom_type 127s Found category used as item tag: subscribing 127s Set sub_subject to atom_type 127s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 127s atomlist = list() 127s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 127s print('names in cat = %s' % repr(__pyallitems)) 127s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 127s print('names in cat -> %s' % repr(__pycitems)) 127s if len(__pycitems)==0: 127s __pydummy = ciffile['_atom_site.label'] 127s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 127s print('After category creation, names in cat ->' + repr(__pycitems)) 127s 127s __loop_range1 = range(len(ciffile[__pycitems[0]])) 127s for __pi1 in __loop_range1: 127s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 127s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 127s 127s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 127s 127s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 127s 127s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 127s 127s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 127s 127s 127s molelist = list() 127s dmin = ciffile['_geom.bond_distance_min'] 127s m = 0 127s n = 0 127s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 127s if m1!=0: 127s continue 127s 127s m = drel_runtime.aug_add(m,1) 127s 127s n = drel_runtime.aug_add(n,1) 127s 127s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 127s 127s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 127s 127s while True: 127s connect = "no" 127s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 127s if m2!=m: 127s continue 127s 127s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 127s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 127s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 127s print('names in cat = %s' % repr(__pyallitems)) 127s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 127s print('names in cat -> %s' % repr(__pycitems)) 127s if len(__pycitems)==0: 127s __pydummy = ciffile['_space_group_symop.id'] 127s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 127s print('After category creation, names in cat ->' + repr(__pycitems)) 127s 127s __loop_range2 = range(len(ciffile[__pycitems[0]])) 127s for ns in __loop_range2: 127s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 127s bxyz,tran = Closest( axyz,a2,ciffile) 127s 127s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 127s 127s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 127s 127s 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 }"] 127s 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 }'] 127s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 127s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 127s def Symop (n,t,ciffile): 127s d = drel_runtime.drel_add(t,5) 127s 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])) 127s 127s 127s return Symop 127s 127s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 127s def SymKey (s,ciffile): 127s if s=='.': 127s n = 1 127s 127s else: 127s n = int( s[0]) 127s 127s SymKey = n 127s 127s 127s return SymKey 127s 127s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 127s def SymLat (s,ciffile): 127s if s[0]==' ': 127s v = StarList([5,5,5]) 127s 127s else: 127s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 127s 127s SymLat = numpy.subtract(v,5) 127s 127s 127s return SymLat 127s 127s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 127s def Closest (v,w,ciffile): 127s d = numpy.subtract(v,w) 127s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 127s 127s Closest = list( [drel_runtime.drel_add(v,t),t]) 127s 127s 127s return Closest 127s 127s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 127s def AtomType (s,ciffile): 127s m = len( s) 127s n = 1 127s 127s if m>1 and s[1] not in '0123456789': 127s n = 2 127s 127s 127s if m>2 and s[2] in '+-': 127s n = 3 127s 127s 127s if m>3 and s[3] in '+-': 127s n = 4 127s 127s 127s AtomType = s[0:n] 127s 127s 127s return AtomType 127s 127s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 127s def SeitzFromJones (j,ciffile): 127s joneschrs = "123456xyz/,+- " 127s 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') 127s 127s axis = 0 127s 127s sign = 1 127s 127s inum = 0 127s 127s for i in range(0,numpy.subtract(len( j),1)+1,1): 127s c = j[i] 127s if c not in joneschrs: 127s print( 'illegal char in symmetry xyz') 127s 127s 127s if c==' ': 127s continue 127s 127s 127s if c==',': 127s axis = drel_runtime.aug_add(axis,1) 127s inum = 0 127s 127s sign = 1 127s 127s 127s elif c=='+': 127s sign = drel_runtime.drel_dot(+1,1) 127s 127s elif c=='-': 127s sign = drel_runtime.drel_dot(-1,1) 127s 127s elif c=='x': 127s s[axis,0] = sign 127s 127s elif c=='y': 127s s[axis,1] = sign 127s 127s elif c=='z': 127s s[axis,2] = sign 127s 127s else: 127s if inum==0: 127s m = int( c) 127s 127s if inum==1 and c!='/': 127s print( 'illegal num in symmetry xyz') 127s 127s 127s if inum==2: 127s n = int( c) 127s if n==5: 127s print( 'illegal translation in symmetry xyz') 127s 127s 127s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 127s 127s sign = 1 127s 127s 127s 127s inum = drel_runtime.aug_add(inum,1) 127s 127s 127s 127s 127s 127s SeitzFromJones = s 127s 127s 127s return SeitzFromJones 127s 127s Set sub_subject to space_group_symop 127s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 127s def SymEquiv (c,x,ciffile): 127s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 127s 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)) 127s 127s 127s return SymEquiv 127s 127s All recursive calls will set allow_defaults to False 127s Recursion watch: call stack: ['_refln.F_calc'] 127s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 127s Executing function for _refln.f_calc: 127s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 127s Aliases for _refln.f_complex: [] 127s Executing function for _refln.f_complex: 127s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 127s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 127s Executing function for _refln.hkl: 127s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 127s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 127s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 127s Function passed variables 0 0 3 127s Function passed variables 0 1 1 127s Function passed variables 1 1 1 127s Adding _refln.hkl, found pre-existing names: ['_refln.index_k', '_refln.f_meas', '_refln.index_h', '_refln.index_l'] 127s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 127s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 127s 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']} 127s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 127s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 127s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 127s Executing function for _refln.form_factor_table: 127s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 127s 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'])] 127s Executing function for _refln.sin_theta_over_lambda: 127s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 127s Function passed variables array([0, 0, 3]) 127s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 127s Aliases for _cell.reciprocal_metric_tensor: [] 127s Executing function for _cell.reciprocal_metric_tensor: 127s 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'] 127s Aliases for _cell.reciprocal_vector_a: [] 127s Executing function for _cell.reciprocal_vector_a: 127s 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'] 127s Aliases for _cell.vector_b: [] 127s Executing function for _cell.vector_b: 127s 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'] 127s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 127s Executing function for _cell.orthogonal_matrix: 127s _cell.length_a: is_value False provide_value True value '11.520(12)' 127s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 127s Multiply 11.52 and 0.9998942911478927 127s 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'] 127s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 127s Executing function for _cell.reciprocal_angle_gamma: 127s _cell.angle_alpha: is_value False provide_value True value '90.00000' 127s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 127s Multiply 6.123233995736766e-17 and -0.014539825647274367 127s _cell.angle_gamma: is_value False provide_value True value '90.00000' 127s _cell.angle_alpha: is_value False provide_value True value '90.00000' 127s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 127s Multiply 1.0 and 0.9998942911478927 127s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 127s Multiply 11.518782234023725 and 1.0 127s _cell.length_a: is_value False provide_value True value '11.520(12)' 127s Multiply -1 and 11.52 127s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 127s Multiply -11.52 and 0.9998942911478927 127s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 127s Multiply -11.518782234023725 and -1.6081226496766364e-16 127s _cell.length_b: is_value False provide_value True value '11.210(11)' 127s _cell.angle_alpha: is_value False provide_value True value '90.00000' 127s Multiply 11.21 and 1.0 127s _cell.length_a: is_value False provide_value True value '11.520(12)' 127s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 127s Multiply 11.52 and -0.014539825647274367 127s _cell.length_b: is_value False provide_value True value '11.210(11)' 127s _cell.angle_alpha: is_value False provide_value True value '90.00000' 127s Multiply 11.21 and 6.123233995736766e-17 127s _cell.length_c: is_value False provide_value True value '4.920(5)' 127s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 127s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 127s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 127s 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'] 127s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 127s Executing function for _cell.vector_c: 127s _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]] 127s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 127s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 127s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 127s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 127s _cell.volume: is_value False provide_value True value '635.3' 127s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 127s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 127s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 127s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 127s 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'] 127s Aliases for _cell.reciprocal_vector_b: [] 127s Executing function for _cell.reciprocal_vector_b: 127s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 127s 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'] 127s Aliases for _cell.vector_a: [] 127s Executing function for _cell.vector_a: 127s _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]] 127s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 127s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 127s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 127s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 127s _cell.volume: is_value False provide_value True value '635.3' 127s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 127s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 127s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 127s 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'] 127s Aliases for _cell.reciprocal_vector_c: [] 127s Executing function for _cell.reciprocal_vector_c: 127s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 127s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 127s _cell.volume: is_value False provide_value True value '635.3' 127s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 127s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 127s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 127s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 127s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 127s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 127s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 127s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 127s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 127s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 127s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 127s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 127s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 127s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 127s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 127s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 127s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 127s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 127s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 127s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 127s Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 127s Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 127s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 127s Function passed variables array([0, 1, 1]) 127s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 127s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 127s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 127s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 127s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 127s Function passed variables array([1, 1, 1]) 127s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 127s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 127s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 127s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 127s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 127s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_k', '_refln.f_meas', '_refln.hkl', '_refln.index_h', '_refln.index_l'] 127s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 127s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 127s 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']} 127s Set _refln.sin_theta_over_lambda to derived value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 127s Function passed variables 0.3049091767668818 127s names in cat = {'_atom_type.key', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_imag_mo', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_real_mo', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_c', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.source', '_atom_type.element_symbol', '_atom_type.oxidation_number', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_real', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a2'} 127s names in cat -> ['_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real'] 127s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 127s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 127s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 127s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 127s Derivation of _diffrn_radiation.probe failed, None returned 127s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 127s Derivation of _refln.form_factor_table failed, None returned 127s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 127s Derivation of _refln.f_complex failed, None returned 127s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 127s All recursive calls will set allow_defaults to True 127s Recursion watch: call stack: ['_refln.F_calc'] 127s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 127s Executing function for _refln.f_calc: 127s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 127s Aliases for _refln.f_complex: [] 127s Executing function for _refln.f_complex: 127s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 127s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 127s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 127s Executing function for _refln.form_factor_table: 127s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 127s Function passed variables 0.3049091767668818 127s names in cat = {'_atom_type.key', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_imag_mo', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_real_mo', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_c', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.source', '_atom_type.element_symbol', '_atom_type.oxidation_number', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_real', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a2'} 127s names in cat -> ['_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real'] 127s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 127s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 127s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 127s Set _diffrn_radiation.probe to derived value 'x-ray' 127s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 127s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 127s Executing function for _atom_type_scat.cromer_mann_coeffs: 127s 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'] 127s Aliases for _atom_type_scat.cromer_mann_c: [] 127s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 127s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 127s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real'] 127s _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'] 127s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 127s 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']} 127s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 127s 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'] 127s Aliases for _atom_type_scat.cromer_mann_a1: [] 127s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 127s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 127s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c'] 127s _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'] 127s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 127s 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']} 127s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 127s 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'] 127s Aliases for _atom_type_scat.cromer_mann_b1: [] 127s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 127s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 127s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c'] 127s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 127s Turning [3.0485, 2.31, 0.493002] into string 127s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 127s 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']} 127s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 127s 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'] 127s Aliases for _atom_type_scat.cromer_mann_a2: [] 127s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 127s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 127s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1'] 127s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 127s Turning [3.0485, 2.31, 0.493002] into string 127s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 127s 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']} 127s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 127s 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'] 127s Aliases for _atom_type_scat.cromer_mann_b2: [] 127s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 127s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 127s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b1'] 127s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 127s Turning [3.0485, 2.31, 0.493002] into string 127s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 127s 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']} 127s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 127s 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'] 127s Aliases for _atom_type_scat.cromer_mann_a3: [] 127s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 127s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 127s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2'] 127s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 127s Turning [3.0485, 2.31, 0.493002] into string 127s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 127s 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']} 127s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 127s 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'] 127s Aliases for _atom_type_scat.cromer_mann_b3: [] 127s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 127s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 127s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2'] 127s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 127s Turning [3.0485, 2.31, 0.493002] into string 127s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 127s 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']} 127s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 127s 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'] 127s Aliases for _atom_type_scat.cromer_mann_a4: [] 127s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 127s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 127s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2'] 127s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 127s Turning [3.0485, 2.31, 0.493002] into string 127s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 127s 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']} 127s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 127s 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'] 127s Aliases for _atom_type_scat.cromer_mann_b4: [] 127s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 127s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 127s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2'] 127s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 127s Turning [3.0485, 2.31, 0.493002] into string 127s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 127s 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']} 127s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 127s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 127s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 127s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 127s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b4'] 127s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 127s Turning [3.0485, 2.31, 0.493002] into string 127s _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]] 127s 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']} 127s 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]] 127s Multiply -1 and 13.2771 127s Multiply -13.2771 and 0.3049091767668818 127s Multiply -4.048309630851566 and 0.3049091767668818 127s Multiply 3.0485 and 0.2910189898159272 127s Multiply -1 and 5.7011 127s Multiply -5.7011 and 0.3049091767668818 127s Multiply -1.7383177076656697 and 0.3049091767668818 127s Multiply 2.2868 and 0.5885878879015392 127s Multiply -1 and 0.3239 127s Multiply -0.3239 and 0.3049091767668818 127s Multiply -0.09876008235479301 and 0.3049091767668818 127s Multiply 1.5463 and 0.9703360197013864 127s Multiply -1 and 32.9089 127s Multiply -32.9089 and 0.3049091767668818 127s Multiply -10.034225607303636 and 0.3049091767668818 127s Multiply 0.867 and 0.04690985632547547 127s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 127s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 127s _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]] 127s Multiply -1 and 20.8439 127s Multiply -20.8439 and 0.3049091767668818 127s Multiply -6.355496389611208 and 0.3049091767668818 127s Multiply 2.31 and 0.14401336487207397 127s Multiply -1 and 10.2075 127s Multiply -10.2075 and 0.3049091767668818 127s Multiply -3.1123604218479457 and 0.3049091767668818 127s Multiply 1.02 and 0.3871328922666994 127s Multiply -1 and 0.5687 127s Multiply -0.5687 and 0.3049091767668818 127s Multiply -0.17340184882732568 and 0.3049091767668818 127s Multiply 1.5886 and 0.9485015883890924 127s Multiply -1 and 51.6512 127s Multiply -51.6512 and 0.3049091767668818 127s Multiply -15.748924871021565 and 0.3049091767668818 127s Multiply 0.865 and 0.008213372031351644 127s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 127s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 127s _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]] 127s Multiply -1 and 10.5109 127s Multiply -10.5109 and 0.3049091767668818 127s Multiply -3.204869866079018 and 0.3049091767668818 127s Multiply 0.493002 and 0.3763656132000126 127s Multiply -1 and 26.1257 127s Multiply -26.1257 and 0.3049091767668818 127s Multiply -7.965965679458523 and 0.3049091767668818 127s Multiply 0.322912 and 0.08813407561264751 127s Multiply -1 and 3.14236 127s Multiply -3.14236 and 0.3049091767668818 127s Multiply -0.9581344007051786 and 0.3049091767668818 127s Multiply 0.140191 and 0.746661030437359 127s Multiply -1 and 57.7997 127s Multiply -57.7997 and 0.3049091767668818 127s Multiply -17.62365894437274 and 0.3049091767668818 127s Multiply 0.04081 and 0.004637335421289799 127s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 127s Function passed variables 0.11099266814183356 127s names in cat = {'_atom_type.key', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_imag_mo', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_real_mo', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_c', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.source', '_atom_type.element_symbol', '_atom_type.oxidation_number', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_real', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a2'} 127s names in cat -> ['_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_a2'] 127s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 127s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 127s _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]] 127s Multiply -1 and 13.2771 127s Multiply -13.2771 and 0.11099266814183356 127s Multiply -1.4736607541859386 and 0.11099266814183356 127s Multiply 3.0485 and 0.8491108472655889 127s Multiply -1 and 5.7011 127s Multiply -5.7011 and 0.11099266814183356 127s Multiply -0.6327803003434074 and 0.11099266814183356 127s Multiply 2.2868 and 0.9321756896230838 127s Multiply -1 and 0.3239 127s Multiply -0.3239 and 0.11099266814183356 127s Multiply -0.035950525211139894 and 0.11099266814183356 127s Multiply 1.5463 and 0.9960177057338953 127s Multiply -1 and 32.9089 127s Multiply -32.9089 and 0.11099266814183356 127s Multiply -3.652646616612787 and 0.11099266814183356 127s Multiply 0.867 and 0.6666987436723895 127s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 127s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 127s _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]] 127s Multiply -1 and 20.8439 127s Multiply -20.8439 and 0.11099266814183356 127s Multiply -2.3135200754815646 and 0.11099266814183356 127s Multiply 2.31 and 0.7735354603668174 127s Multiply -1 and 10.2075 127s Multiply -10.2075 and 0.11099266814183356 127s Multiply -1.132957660057766 and 0.11099266814183356 127s Multiply 1.02 and 0.8818352837078964 127s Multiply -1 and 0.5687 127s Multiply -0.5687 and 0.11099266814183356 127s Multiply -0.06312153037226075 and 0.11099266814183356 127s Multiply 1.5886 and 0.9930184579202513 127s Multiply -1 and 51.6512 127s Multiply -51.6512 and 0.11099266814183356 127s Multiply -5.732904500727474 and 0.11099266814183356 127s Multiply 0.865 and 0.5292415332474728 127s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 127s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 127s _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]] 127s Multiply -1 and 10.5109 127s Multiply -10.5109 and 0.11099266814183356 127s Multiply -1.1666328355719984 and 0.11099266814183356 127s Multiply 0.493002 and 0.8785454022227172 127s Multiply -1 and 26.1257 127s Multiply -26.1257 and 0.11099266814183356 127s Multiply -2.899761150073101 and 0.11099266814183356 127s Multiply 0.322912 and 0.7248052890535748 127s Multiply -1 and 3.14236 127s Multiply -3.14236 and 0.11099266814183356 127s Multiply -0.3487789206621721 and 0.11099266814183356 127s Multiply 0.140191 and 0.9620278265607721 127s Multiply -1 and 57.7997 127s Multiply -57.7997 and 0.11099266814183356 127s Multiply -6.415342920797538 and 0.11099266814183356 127s Multiply 0.04081 and 0.49063440175116685 127s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 127s Function passed variables 0.11971570659257973 127s names in cat = {'_atom_type.key', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_imag_mo', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_real_mo', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_c', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.source', '_atom_type.element_symbol', '_atom_type.oxidation_number', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_real', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a2'} 127s names in cat -> ['_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_a2'] 127s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 127s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 127s _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]] 127s Multiply -1 and 13.2771 127s Multiply -13.2771 and 0.11971570659257973 127s Multiply -1.5894774080003404 and 0.11971570659257973 127s Multiply 3.0485 and 0.8267231443789187 127s Multiply -1 and 5.7011 127s Multiply -5.7011 and 0.11971570659257973 127s Multiply -0.6825112148549564 and 0.11971570659257973 127s Multiply 2.2868 and 0.9215416430914565 127s Multiply -1 and 0.3239 127s Multiply -0.3239 and 0.11971570659257973 127s Multiply -0.038775917365336574 and 0.11971570659257973 127s Multiply 1.5463 and 0.9953686714839597 127s Multiply -1 and 32.9089 127s Multiply -32.9089 and 0.11971570659257973 127s Multiply -3.9397122166845473 and 0.11971570659257973 127s Multiply 0.867 and 0.6239747152965283 127s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 127s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 127s _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]] 127s Multiply -1 and 20.8439 127s Multiply -20.8439 and 0.11971570659257973 127s Multiply -2.495342216645073 and 0.11971570659257973 127s Multiply 2.31 and 0.7417584286682923 127s Multiply -1 and 10.2075 127s Multiply -10.2075 and 0.11971570659257973 127s Multiply -1.2219980750437576 and 0.11971570659257973 127s Multiply 1.02 and 0.8639050923674326 127s Multiply -1 and 0.5687 127s Multiply -0.5687 and 0.11971570659257973 127s Multiply -0.06808232233920009 and 0.11971570659257973 127s Multiply 1.5886 and 0.9918826021322389 127s Multiply -1 and 51.6512 127s Multiply -51.6512 and 0.11971570659257973 127s Multiply -6.183459904354654 and 0.11971570659257973 127s Multiply 0.865 and 0.4769911834315143 127s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 127s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 127s _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]] 127s Multiply -1 and 10.5109 127s Multiply -10.5109 and 0.11971570659257973 127s Multiply -1.258319820423946 and 0.11971570659257973 127s Multiply 0.493002 and 0.8601567435315477 127s Multiply -1 and 26.1257 127s Multiply -26.1257 and 0.11971570659257973 127s Multiply -3.12765663572576 and 0.11971570659257973 127s Multiply 0.322912 and 0.6876814038335245 127s Multiply -1 and 3.14236 127s Multiply -3.14236 and 0.11971570659257973 127s Multiply -0.3761898477682588 and 0.11971570659257973 127s Multiply 0.140191 and 0.9559632257698577 127s Multiply -1 and 57.7997 127s Multiply -57.7997 and 0.11971570659257973 127s Multiply -6.919531926339131 and 0.11971570659257973 127s Multiply 0.04081 and 0.43675772011205416 127s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 127s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_k', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.index_h', '_refln.index_l'] 127s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 127s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 127s 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']} 127s Set _refln.form_factor_table to derived value [{'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505}, {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182}, {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061}] 127s Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505} 127s names in cat = {'_atom_site.type_symbol', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site.fract_z', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.label_component_3', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.label_component_0', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label_component_2', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site.description', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.adp_type', '_atom_site.calc_flag', '_atom_site.Cartn_x', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11'} 127s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site.fract_z', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.label', '_atom_site.adp_type'] 127s _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)'] 127s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 127s 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'])] 127s Executing function for _atom_site.site_symmetry_multiplicity: 127s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 127s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 127s Executing function for _atom_site.fract_xyz: 127s _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)'] 127s _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)'] 127s _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)'] 127s Function passed variables 0.5505 0.6374 0.1605 127s Function passed variables 0.4009 0.5162 0.229 127s Function passed variables 0.2501 0.5707 0.6014 127s Function passed variables 0.417 0.693 0.4954 127s Function passed variables 0.3145 0.6704 0.6425 127s Function passed variables 0.2789 0.7488 0.8378 127s Function passed variables 0.3417 0.8529 0.8859 127s Function passed variables 0.4445 0.8778 0.7425 127s Function passed variables 0.4797 0.7975 0.5487 127s Function passed variables 0.4549 0.6092 0.2873 127s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 127s _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)'] 127s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 127s 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']} 127s 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]] 127s Function passed variables [0.5505, 0.6374, 0.1605] 127s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 127s names in cat -> ['_space_group_symop.operation_xyz'] 127s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 127s 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'] 127s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 127s Aliases for _space_group_symop.r: [] 127s Executing function for _space_group_symop.r: 127s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 127s Aliases for _space_group_symop.seitz_matrix: [] 127s Executing function for _space_group_symop.seitz_matrix: 127s 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'] 127s 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'] 127s Function passed variables '+x,+y,+z' 127s Multiply 1 and 1 127s Multiply 1 and 1 127s Multiply 1 and 1 127s Function passed variables '1/2-x,1/2+y,-z' 127s Multiply 1 and 1 127s Multiply -1 and 1 127s Multiply 1 and 1 127s Multiply 1 and 1 127s Multiply -1 and 1 127s Function passed variables '-x,-y,-z' 127s Multiply -1 and 1 127s Multiply -1 and 1 127s Multiply -1 and 1 127s Function passed variables '1/2+x,1/2-y,+z' 127s Multiply 1 and 1 127s Multiply 1 and 1 127s Multiply 1 and 1 127s Multiply -1 and 1 127s Multiply 1 and 1 127s Adding _space_group_symop.seitz_matrix, found pre-existing names: [] 127s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 127s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 127s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 127s 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']} 127s 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]]] 127s 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]] 127s 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]] 127s 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]] 127s 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]] 127s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix'] 127s _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]]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s 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']} 127s 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]]] 127s 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] 127s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 127s Aliases for _space_group_symop.t: [] 127s Executing function for _space_group_symop.t: 127s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 127s Function passed variables array([[1., 0., 0., 0.], 127s [0., 1., 0., 0.], 127s [0., 0., 1., 0.], 127s [0., 0., 0., 1.]]) 127s Function passed variables array([[-1. , 0. , 0. , 0.5], 127s [ 0. , 1. , 0. , 0.5], 127s [ 0. , 0. , -1. , 0. ], 127s [ 0. , 0. , 0. , 1. ]]) 127s Function passed variables array([[-1., 0., 0., 0.], 127s [ 0., -1., 0., 0.], 127s [ 0., 0., -1., 0.], 127s [ 0., 0., 0., 1.]]) 127s Function passed variables array([[ 1. , 0. , 0. , 0.5], 127s [ 0. , -1. , 0. , 0.5], 127s [ 0. , 0. , 1. , 0. ], 127s [ 0. , 0. , 0. , 1. ]]) 127s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix'] 127s _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]]] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s 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']} 127s 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]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[-1., 0., 0.], 127s [ 0., 1., 0.], 127s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[-1., 0., 0.], 127s [ 0., -1., 0.], 127s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[ 1., 0., 0.], 127s [ 0., -1., 0.], 127s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 127s Aliases for _space_group.multiplicity: [] 127s Executing function for _space_group.multiplicity: 127s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 127s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 127s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s Set _space_group.multiplicity to derived value 4 127s Function passed variables [0.4009, 0.5162, 0.229] 127s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 127s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 127s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[1., 0., 0.], 127s [0., 1., 0.], 127s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[-1., 0., 0.], 127s [ 0., 1., 0.], 127s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[-1., 0., 0.], 127s [ 0., -1., 0.], 127s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[ 1., 0., 0.], 127s [ 0., -1., 0.], 127s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group.multiplicity: is_value True provide_value True value 4 127s Function passed variables [0.2501, 0.5707, 0.6014] 127s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 127s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 127s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[1., 0., 0.], 127s [0., 1., 0.], 127s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[-1., 0., 0.], 127s [ 0., 1., 0.], 127s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[-1., 0., 0.], 127s [ 0., -1., 0.], 127s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[ 1., 0., 0.], 127s [ 0., -1., 0.], 127s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group.multiplicity: is_value True provide_value True value 4 127s Function passed variables [0.417, 0.693, 0.4954] 127s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 127s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 127s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[1., 0., 0.], 127s [0., 1., 0.], 127s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[-1., 0., 0.], 127s [ 0., 1., 0.], 127s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[-1., 0., 0.], 127s [ 0., -1., 0.], 127s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[ 1., 0., 0.], 127s [ 0., -1., 0.], 127s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group.multiplicity: is_value True provide_value True value 4 127s Function passed variables [0.3145, 0.6704, 0.6425] 127s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 127s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 127s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[1., 0., 0.], 127s [0., 1., 0.], 127s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[-1., 0., 0.], 127s [ 0., 1., 0.], 127s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[-1., 0., 0.], 127s [ 0., -1., 0.], 127s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[ 1., 0., 0.], 127s [ 0., -1., 0.], 127s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group.multiplicity: is_value True provide_value True value 4 127s Function passed variables [0.2789, 0.7488, 0.8378] 127s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 127s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 127s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[1., 0., 0.], 127s [0., 1., 0.], 127s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[-1., 0., 0.], 127s [ 0., 1., 0.], 127s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[-1., 0., 0.], 127s [ 0., -1., 0.], 127s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[ 1., 0., 0.], 127s [ 0., -1., 0.], 127s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group.multiplicity: is_value True provide_value True value 4 127s Function passed variables [0.3417, 0.8529, 0.8859] 127s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 127s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 127s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[1., 0., 0.], 127s [0., 1., 0.], 127s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[-1., 0., 0.], 127s [ 0., 1., 0.], 127s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[-1., 0., 0.], 127s [ 0., -1., 0.], 127s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[ 1., 0., 0.], 127s [ 0., -1., 0.], 127s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group.multiplicity: is_value True provide_value True value 4 127s Function passed variables [0.4445, 0.8778, 0.7425] 127s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 127s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 127s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[1., 0., 0.], 127s [0., 1., 0.], 127s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[-1., 0., 0.], 127s [ 0., 1., 0.], 127s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[-1., 0., 0.], 127s [ 0., -1., 0.], 127s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[ 1., 0., 0.], 127s [ 0., -1., 0.], 127s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group.multiplicity: is_value True provide_value True value 4 127s Function passed variables [0.4797, 0.7975, 0.5487] 127s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 127s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 127s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[1., 0., 0.], 127s [0., 1., 0.], 127s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[-1., 0., 0.], 127s [ 0., 1., 0.], 127s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[-1., 0., 0.], 127s [ 0., -1., 0.], 127s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[ 1., 0., 0.], 127s [ 0., -1., 0.], 127s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group.multiplicity: is_value True provide_value True value 4 127s Function passed variables [0.4549, 0.6092, 0.2873] 127s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 127s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 127s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[1., 0., 0.], 127s [0., 1., 0.], 127s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[-1., 0., 0.], 127s [ 0., 1., 0.], 127s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[-1., 0., 0.], 127s [ 0., -1., 0.], 127s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply array([[ 1., 0., 0.], 127s [ 0., -1., 0.], 127s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 127s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s _space_group.multiplicity: is_value True provide_value True value 4 127s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 127s _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)'] 127s _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] 127s 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']} 127s 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] 127s _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'] 127s Multiply 4.0 and 1.0 127s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 127s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 127s Executing function for _atom_site.type_symbol: 127s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 127s Function passed variables 'o1' 127s Function passed variables 'o2' 127s Function passed variables 'o3' 127s Function passed variables 'c1' 127s Function passed variables 'c2' 127s Function passed variables 'c3' 127s Function passed variables 'c4' 127s Function passed variables 'c5' 127s Function passed variables 'c6' 127s Function passed variables 'c7' 127s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.site_symmetry_multiplicity', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 127s _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)'] 127s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 127s 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']} 127s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 127s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 127s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 127s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 127s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 127s _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'] 127s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 127s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 127s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 127s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 127s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 127s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 127s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 127s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 127s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 127s _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]] 127s 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]] 127s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 127s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 127s Executing function for _atom_type_scat.dispersion: 127s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 127s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 127s Function passed variables 0.047 0.032 127s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 127s Aliases for _reflns.apply_dispersion_to_fcalc: [] 127s **Tried pullbacks, obtained for reflns {} 127s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 127s Function passed variables 0.017 0.009 127s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 127s Function passed variables 0.0 0.0 127s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 127s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b4'] 127s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 127s Turning [3.0485, 2.31, 0.493002] into string 127s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 127s 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']} 127s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 127s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 127s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 127s _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'] 127s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 127s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 127s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 127s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 127s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 127s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 127s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 127s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 127s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 127s _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]] 127s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 127s 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)] 127s Multiply 4.0 and (4.072055605205534+0.032j) 127s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 127s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 127s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 127s Multiply -1 and array([0, 0, 3]) 127s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 127s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 127s [0., 1., 0.], 127s [0., 0., 1.]]) 127s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 127s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 127s Executing function for _atom_site.tensor_beta: 127s _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)'] 127s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 127s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 127s Function passed variables 'o1' 'uani' 0.035 None 127s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 127s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 127s _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)'] 127s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 127s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 127s Aliases for _atom_site_aniso.matrix_u: [] 127s Executing function for _atom_site_aniso.matrix_u: 127s _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)'] 127s _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)'] 127s _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)'] 128s _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)'] 128s _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)'] 128s _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)'] 128s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 128s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 128s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 128s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 128s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 128s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 128s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 128s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 128s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 128s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 128s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_11', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_22', '_atom_site_aniso.u_23', '_atom_site_aniso.u_33', '_atom_site_aniso.label'] 128s _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)'] 128s _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]]] 128s 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']} 128s 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]]] 128s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 128s Aliases for _cell.convert_uij_to_betaij: [] 128s Executing function for _cell.convert_uij_to_betaij: 128s Multiply 1.4142 and 3.141592653589793 128s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 128s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 128s Executing function for _cell.reciprocal_length_a: 128s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 128s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 128s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 128s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 128s Executing function for _cell.reciprocal_length_b: 128s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 128s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 128s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 128s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 128s Executing function for _cell.reciprocal_length_c: 128s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 128s Set _cell.reciprocal_length_c to derived value 0.20327278451125455 128s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 128s [0. , 0.08920574, 0. ], 128s [0. , 0. , 0.20327278]]) 128s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 128s [0. , 0.39632687, 0. ], 128s [0. , 0. , 0.90310853]]) 128s Multiply matrix([[0.3857026 , 0. , 0. ], 128s [0. , 0.39632687, 0. ], 128s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 128s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 128s [-0.00317061, 0.01307879, -0.00277429], 128s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 128s [0. , 0.39632687, 0. ], 128s [0. , 0. , 0.90310853]]) 128s Function passed variables 'o2' 'uiso' 0.033 None 128s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 128s Aliases for _cell.convert_uiso_to_uij: [] 128s Executing function for _cell.convert_uiso_to_uij: 128s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 128s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 128s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 128s Executing function for _cell.reciprocal_angle_beta: 128s _cell.angle_alpha: is_value False provide_value True value '90.00000' 128s _cell.angle_gamma: is_value False provide_value True value '90.00000' 128s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 128s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 128s _cell.angle_alpha: is_value False provide_value True value '90.00000' 128s _cell.angle_gamma: is_value False provide_value True value '90.00000' 128s Multiply 1.0 and 1.0 128s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 128s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 128s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 128s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 128s Executing function for _cell.reciprocal_angle_alpha: 128s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 128s _cell.angle_gamma: is_value False provide_value True value '90.00000' 128s Multiply -0.014539825647274367 and 6.123233995736766e-17 128s _cell.angle_alpha: is_value False provide_value True value '90.00000' 128s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 128s _cell.angle_gamma: is_value False provide_value True value '90.00000' 128s Multiply 0.9998942911478927 and 1.0 128s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 128s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 128s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 128s 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]] 128s 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]] 128s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 128s Multiply array([[0.3857026 , 0. , 0. ], 128s [0. , 0.39632687, 0. ], 128s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 128s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 128s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 128s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 128s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 128s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 128s [0. , 0.39632687, 0. ], 128s [0. , 0. , 0.90310853]]) 128s Function passed variables 'o3' 'uani' 0.043 None 128s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 128s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U'] 128s _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)'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _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]]] 128s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 128s Multiply array([[0.3857026 , 0. , 0. ], 128s [0. , 0.39632687, 0. ], 128s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 128s [-0.003, 0.033, -0.007], 128s [ 0.018, -0.007, 0.064]]) 128s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 128s [-0.00118898, 0.01307879, -0.00277429], 128s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 128s [0. , 0.39632687, 0. ], 128s [0. , 0. , 0.90310853]]) 128s Function passed variables 'c1' 'uani' 0.029 None 128s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 128s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U'] 128s _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)'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _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]]] 128s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 128s Multiply array([[0.3857026 , 0. , 0. ], 128s [0. , 0.39632687, 0. ], 128s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 128s [ 0. , 0.036, -0.004], 128s [ 0.005, -0.004, 0.023]]) 128s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 128s [ 0. , 0.01426777, -0.00158531], 128s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 128s [0. , 0.39632687, 0. ], 128s [0. , 0. , 0.90310853]]) 128s Function passed variables 'c2' 'uani' 0.031 None 128s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 128s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U'] 128s _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)'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _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]]] 128s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 128s Multiply array([[0.3857026 , 0. , 0. ], 128s [0. , 0.39632687, 0. ], 128s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 128s [ 0.003, 0.032, -0.007], 128s [ 0.003, -0.007, 0.035]]) 128s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 128s [ 0.00118898, 0.01268246, -0.00277429], 128s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 128s [0. , 0.39632687, 0. ], 128s [0. , 0. , 0.90310853]]) 128s Function passed variables 'c3' 'uani' 0.04 None 128s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 128s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U'] 128s _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)'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _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]]] 128s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 128s Multiply array([[0.3857026 , 0. , 0. ], 128s [0. , 0.39632687, 0. ], 128s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 128s [ 0.011, 0.041, -0.01 ], 128s [ 0.003, -0.01 , 0.035]]) 128s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 128s [ 0.0043596 , 0.0162494 , -0.00396327], 128s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 128s [0. , 0.39632687, 0. ], 128s [0. , 0. , 0.90310853]]) 128s Function passed variables 'c4' 'uani' 0.045 None 128s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 128s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U'] 128s _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)'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _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]]] 128s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 128s Multiply array([[0.3857026 , 0. , 0. ], 128s [0. , 0.39632687, 0. ], 128s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 128s [ 0.014, 0.034, -0.01 ], 128s [-0.006, -0.01 , 0.045]]) 128s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 128s [ 0.00554858, 0.01347511, -0.00396327], 128s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 128s [0. , 0.39632687, 0. ], 128s [0. , 0. , 0.90310853]]) 128s Function passed variables 'c5' 'uani' 0.045 None 128s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 128s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U'] 128s _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)'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _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]]] 128s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 128s Multiply array([[0.3857026 , 0. , 0. ], 128s [0. , 0.39632687, 0. ], 128s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 128s [ 0.011, 0.042, -0.01 ], 128s [-0.002, -0.01 , 0.035]]) 128s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 128s [ 0.0043596 , 0.01664573, -0.00396327], 128s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 128s [0. , 0.39632687, 0. ], 128s [0. , 0. , 0.90310853]]) 128s Function passed variables 'c6' 'uani' 0.038 None 128s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 128s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U'] 128s _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)'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _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]]] 128s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 128s Multiply array([[0.3857026 , 0. , 0. ], 128s [0. , 0.39632687, 0. ], 128s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 128s [ 0.003, 0.026, -0.005], 128s [-0.002, -0.005, 0.044]]) 128s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 128s [ 0.00118898, 0.0103045 , -0.00198163], 128s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 128s [0. , 0.39632687, 0. ], 128s [0. , 0. , 0.90310853]]) 128s Function passed variables 'c7' 'uani' 0.029 None 128s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 128s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U'] 128s _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)'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 128s _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]]] 128s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 128s Multiply array([[0.3857026 , 0. , 0. ], 128s [0. , 0.39632687, 0. ], 128s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 128s [ 0.005, 0.028, -0.002], 128s [ 0.006, -0.002, 0.031]]) 128s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 128s [ 0.00198163, 0.01109715, -0.00079265], 128s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 128s [0. , 0.39632687, 0. ], 128s [0. , 0. , 0.90310853]]) 128s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.site_symmetry_multiplicity', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 128s _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)'] 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s 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']} 128s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 128s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 128s Aliases for _space_group_symop.rt: [] 128s Executing function for _space_group_symop.rt: 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Function passed variables array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Function passed variables array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Function passed variables array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Function passed variables array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.t'] 128s _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]]] 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s 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']} 128s 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]]] 128s 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]] 128s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 128s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 128s Multiply 6.283185307179586 and 0.48150000000000004 128s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 128s [-0.00122291, 0.00518347, -0.00250548], 128s [ 0.00592163, -0.00250548, 0.03507102]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 128s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 128s Multiply 6.283185307179586 and -0.48150000000000004 128s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 128s [-0.00122291, 0.00518347, -0.00250548], 128s [ 0.00592163, -0.00250548, 0.03507102]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 128s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 128s Multiply 6.283185307179586 and -0.48150000000000004 128s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 128s [-0.00122291, 0.00518347, -0.00250548], 128s [ 0.00592163, -0.00250548, 0.03507102]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 128s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 128s Multiply 6.283185307179586 and 0.48150000000000004 128s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (4.072055605205534+0.032j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 128s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 128s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 128s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 128s Multiply 6.283185307179586 and 0.687 128s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 128s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 128s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 128s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 128s Multiply 6.283185307179586 and -0.687 128s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 128s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 128s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 128s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 128s Multiply 6.283185307179586 and -0.687 128s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 128s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 128s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 128s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 128s Multiply 6.283185307179586 and 0.687 128s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (4.072055605205534+0.032j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 128s [-0.00045859, 0.00518347, -0.00250548], 128s [ 0.00626996, -0.00250548, 0.05219872]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 128s Multiply (16.288222420822137+0.128j) and 0.625134479785285 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 128s Multiply 6.283185307179586 and 1.8042000000000002 128s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 128s [-0.00045859, 0.00518347, -0.00250548], 128s [ 0.00626996, -0.00250548, 0.05219872]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 128s Multiply (16.288222420822137+0.128j) and 0.625134479785285 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 128s Multiply 6.283185307179586 and -1.8042000000000002 128s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 128s [-0.00045859, 0.00518347, -0.00250548], 128s [ 0.00626996, -0.00250548, 0.05219872]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 128s Multiply (16.288222420822137+0.128j) and 0.625134479785285 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 128s Multiply 6.283185307179586 and -1.8042000000000002 128s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 128s [-0.00045859, 0.00518347, -0.00250548], 128s [ 0.00626996, -0.00250548, 0.05219872]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 128s Multiply (16.288222420822137+0.128j) and 0.625134479785285 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 128s Multiply 6.283185307179586 and 1.8042000000000002 128s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (2.4740406130885555+0.009j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 128s [ 0. , 0.0056547 , -0.0014317 ], 128s [ 0.00174166, -0.0014317 , 0.01875892]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 128s Multiply 6.283185307179586 and 1.4862 128s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 128s [ 0. , 0.0056547 , -0.0014317 ], 128s [ 0.00174166, -0.0014317 , 0.01875892]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 128s Multiply 6.283185307179586 and -1.4862 128s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 128s [ 0. , 0.0056547 , -0.0014317 ], 128s [ 0.00174166, -0.0014317 , 0.01875892]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 128s Multiply 6.283185307179586 and -1.4862 128s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 128s [ 0. , 0.0056547 , -0.0014317 ], 128s [ 0.00174166, -0.0014317 , 0.01875892]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 128s Multiply 6.283185307179586 and 1.4862 128s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (2.4740406130885555+0.009j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 128s [ 0.00045859, 0.0050264 , -0.00250548], 128s [ 0.00104499, -0.00250548, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 128s Multiply 6.283185307179586 and 1.9274999999999998 128s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, 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[0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 128s [ 0.00045859, 0.0050264 , -0.00250548], 128s [ 0.00104499, -0.00250548, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], 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0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 128s [ 0.00045859, 0.0050264 , -0.00250548], 128s [ 0.00104499, -0.00250548, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 128s Multiply 6.283185307179586 and -1.9274999999999998 128s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 128s [ 0.00045859, 0.0050264 , -0.00250548], 128s [ 0.00104499, -0.00250548, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 128s Multiply 6.283185307179586 and 1.9274999999999998 128s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (2.4740406130885555+0.009j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 128s [ 0.00168151, 0.00644007, -0.00357926], 128s [ 0.00104499, -0.00357926, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 128s Multiply 6.283185307179586 and 2.5134 128s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 128s [ 0.00168151, 0.00644007, -0.00357926], 128s [ 0.00104499, -0.00357926, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 128s Multiply 6.283185307179586 and -2.5134 128s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 128s [ 0.00168151, 0.00644007, -0.00357926], 128s [ 0.00104499, -0.00357926, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 128s Multiply 6.283185307179586 and -2.5134 128s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 128s [ 0.00168151, 0.00644007, -0.00357926], 128s [ 0.00104499, -0.00357926, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 128s Multiply 6.283185307179586 and 2.5134 128s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (2.4740406130885555+0.009j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 128s [ 0.0021401 , 0.00534055, -0.00357926], 128s [-0.00208999, -0.00357926, 0.03670223]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 128s Multiply 6.283185307179586 and 2.6577 128s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 128s [ 0.0021401 , 0.00534055, -0.00357926], 128s [-0.00208999, -0.00357926, 0.03670223]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 128s Multiply 6.283185307179586 and -2.6577 128s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 128s [ 0.0021401 , 0.00534055, -0.00357926], 128s [-0.00208999, -0.00357926, 0.03670223]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 128s Multiply 6.283185307179586 and -2.6577 128s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 128s [ 0.0021401 , 0.00534055, -0.00357926], 128s [-0.00208999, -0.00357926, 0.03670223]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 128s Multiply 6.283185307179586 and 2.6577 128s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (2.4740406130885555+0.009j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 128s [ 0.00168151, 0.00659715, -0.00357926], 128s [-0.00069666, -0.00357926, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 128s Multiply 6.283185307179586 and 2.2275 128s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 128s [ 0.00168151, 0.00659715, -0.00357926], 128s [-0.00069666, -0.00357926, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 128s Multiply 6.283185307179586 and -2.2275 128s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 128s [ 0.00168151, 0.00659715, -0.00357926], 128s [-0.00069666, -0.00357926, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 128s Multiply 6.283185307179586 and -2.2275 128s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 128s [ 0.00168151, 0.00659715, -0.00357926], 128s [-0.00069666, -0.00357926, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 128s Multiply 6.283185307179586 and 2.2275 128s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (2.4740406130885555+0.009j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 128s [ 0.00045859, 0.00408395, -0.00178963], 128s [-0.00069666, -0.00178963, 0.03588662]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 128s Multiply 6.283185307179586 and 1.6461 128s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 128s [ 0.00045859, 0.00408395, -0.00178963], 128s [-0.00069666, -0.00178963, 0.03588662]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 128s Multiply 6.283185307179586 and -1.6461 128s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 128s [ 0.00045859, 0.00408395, -0.00178963], 128s [-0.00069666, -0.00178963, 0.03588662]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 128s Multiply 6.283185307179586 and -1.6461 128s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 128s [ 0.00045859, 0.00408395, -0.00178963], 128s [-0.00069666, -0.00178963, 0.03588662]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 128s Multiply 6.283185307179586 and 1.6461 128s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (2.4740406130885555+0.009j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 128s [ 0.00076432, 0.0043981 , -0.00071585], 128s [ 0.00208999, -0.00071585, 0.02528376]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 128s Multiply 6.283185307179586 and 0.8619 128s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 128s [ 0.00076432, 0.0043981 , -0.00071585], 128s [ 0.00208999, -0.00071585, 0.02528376]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 128s Multiply 6.283185307179586 and -0.8619 128s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 128s [ 0.00076432, 0.0043981 , -0.00071585], 128s [ 0.00208999, -0.00071585, 0.02528376]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 128s Multiply 6.283185307179586 and -0.8619 128s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 128s Multiply -1 and array([0, 0, 3]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 128s [ 0.00076432, 0.0043981 , -0.00071585], 128s [ 0.00208999, -0.00071585, 0.02528376]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 128s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 128s Multiply 6.283185307179586 and 0.8619 128s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 128s _space_group.multiplicity: is_value True provide_value True value 4 128s Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} 128s names in cat = {'_atom_site.type_symbol', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site.fract_z', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.label_component_3', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.label_component_0', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label_component_2', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site.description', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.adp_type', '_atom_site.calc_flag', '_atom_site.Cartn_x', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11'} 128s names in cat -> ['_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site_aniso.U_33', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.matrix_U'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (7.136183774059499+0.032j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 128s [-0.00122291, 0.00518347, -0.00250548], 128s [ 0.00592163, -0.00250548, 0.03507102]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 128s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 128s Multiply 6.283185307179586 and 0.7978999999999999 128s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 128s [-0.00122291, 0.00518347, -0.00250548], 128s [ 0.00592163, -0.00250548, 0.03507102]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 128s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 128s Multiply 6.283185307179586 and 0.9769 128s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 128s [-0.00122291, 0.00518347, -0.00250548], 128s [ 0.00592163, -0.00250548, 0.03507102]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 128s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 128s Multiply 6.283185307179586 and -0.7978999999999999 128s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 128s [-0.00122291, 0.00518347, -0.00250548], 128s [ 0.00592163, -0.00250548, 0.03507102]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 128s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 128s Multiply 6.283185307179586 and 0.023100000000000037 128s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (7.136183774059499+0.032j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 128s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 128s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 128s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 128s Multiply 6.283185307179586 and 0.7452 128s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 128s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 128s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 128s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 128s Multiply 6.283185307179586 and 0.7872 128s Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 128s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 128s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 128s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 128s Multiply 6.283185307179586 and -0.7452 128s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 128s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 128s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 128s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 128s Multiply 6.283185307179586 and 0.21280000000000002 128s Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (7.136183774059499+0.032j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 128s [-0.00045859, 0.00518347, -0.00250548], 128s [ 0.00626996, -0.00250548, 0.05219872]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 128s Multiply (28.544735096237996+0.128j) and 0.9489765141100169 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 128s Multiply 6.283185307179586 and 1.1721 128s Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074+0.8825868042612528j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 128s [-0.00045859, 0.00518347, -0.00250548], 128s [ 0.00626996, -0.00250548, 0.05219872]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 128s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 128s Multiply 6.283185307179586 and 0.46929999999999994 128s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 128s [-0.00045859, 0.00518347, -0.00250548], 128s [ 0.00626996, -0.00250548, 0.05219872]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 128s Multiply (28.544735096237996+0.128j) and 0.9489765141100169 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 128s Multiply 6.283185307179586 and -1.1721 128s Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074-0.8825868042612528j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 128s [-0.00045859, 0.00518347, -0.00250548], 128s [ 0.00626996, -0.00250548, 0.05219872]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 128s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 128s Multiply 6.283185307179586 and 0.5307000000000001 128s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (4.954241951340578+0.009j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 128s [ 0. , 0.0056547 , -0.0014317 ], 128s [ 0.00174166, -0.0014317 , 0.01875892]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 128s Multiply 6.283185307179586 and 1.1884 128s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 128s [ 0. , 0.0056547 , -0.0014317 ], 128s [ 0.00174166, -0.0014317 , 0.01875892]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 128s Multiply 6.283185307179586 and 0.6976 128s Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 128s [ 0. , 0.0056547 , -0.0014317 ], 128s [ 0.00174166, -0.0014317 , 0.01875892]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 128s Multiply 6.283185307179586 and -1.1884 128s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 128s [ 0. , 0.0056547 , -0.0014317 ], 128s [ 0.00174166, -0.0014317 , 0.01875892]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 128s Multiply 6.283185307179586 and 0.30240000000000006 128s Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (4.954241951340578+0.009j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 128s [ 0.00045859, 0.0050264 , -0.00250548], 128s [ 0.00104499, -0.00250548, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 128s Multiply 6.283185307179586 and 1.3129 128s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 128s [ 0.00045859, 0.0050264 , -0.00250548], 128s [ 0.00104499, -0.00250548, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 128s Multiply 6.283185307179586 and 0.5278999999999999 128s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 128s [ 0.00045859, 0.0050264 , -0.00250548], 128s [ 0.00104499, -0.00250548, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 128s Multiply 6.283185307179586 and -1.3129 128s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 128s [ 0.00045859, 0.0050264 , -0.00250548], 128s [ 0.00104499, -0.00250548, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 128s Multiply 6.283185307179586 and 0.47209999999999996 128s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (4.954241951340578+0.009j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 128s [ 0.00168151, 0.00644007, -0.00357926], 128s [ 0.00104499, -0.00357926, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.9725558981384091 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 128s Multiply 6.283185307179586 and 1.5866 128s Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806-0.5176686697937444j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 128s [ 0.00168151, 0.00644007, -0.00357926], 128s [ 0.00104499, -0.00357926, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.958730971732089 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 128s Multiply 6.283185307179586 and 0.41100000000000014 128s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 128s [ 0.00168151, 0.00644007, -0.00357926], 128s [ 0.00104499, -0.00357926, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.9725558981384091 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 128s Multiply 6.283185307179586 and -1.5866 128s Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806+0.5176686697937444j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 128s [ 0.00168151, 0.00644007, -0.00357926], 128s [ 0.00104499, -0.00357926, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.958730971732089 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 128s Multiply 6.283185307179586 and 0.589 128s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (4.954241951340578+0.009j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 128s [ 0.0021401 , 0.00534055, -0.00357926], 128s [-0.00208999, -0.00357926, 0.03670223]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 128s Multiply 6.283185307179586 and 1.7388 128s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 128s [ 0.0021401 , 0.00534055, -0.00357926], 128s [-0.00208999, -0.00357926, 0.03670223]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 128s Multiply 6.283185307179586 and 0.46699999999999997 128s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 128s [ 0.0021401 , 0.00534055, -0.00357926], 128s [-0.00208999, -0.00357926, 0.03670223]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 128s Multiply 6.283185307179586 and -1.7388 128s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 128s [ 0.0021401 , 0.00534055, -0.00357926], 128s [-0.00208999, -0.00357926, 0.03670223]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 128s Multiply 6.283185307179586 and 0.533 128s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (4.954241951340578+0.009j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 128s [ 0.00168151, 0.00659715, -0.00357926], 128s [-0.00069666, -0.00357926, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.972403145927135 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 128s Multiply 6.283185307179586 and 1.6203 128s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 128s [ 0.00168151, 0.00659715, -0.00357926], 128s [-0.00069666, -0.00357926, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 128s Multiply 6.283185307179586 and 0.6353000000000001 128s Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 128s [ 0.00168151, 0.00659715, -0.00357926], 128s [-0.00069666, -0.00357926, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.972403145927135 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 128s Multiply 6.283185307179586 and -1.6203 128s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 128s [ 0.00168151, 0.00659715, -0.00357926], 128s [-0.00069666, -0.00357926, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 128s Multiply 6.283185307179586 and 0.3647 128s Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (4.954241951340578+0.009j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 128s [ 0.00045859, 0.00408395, -0.00178963], 128s [-0.00069666, -0.00178963, 0.03588662]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 128s Multiply 6.283185307179586 and 1.3462 128s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 128s [ 0.00045859, 0.00408395, -0.00178963], 128s [-0.00069666, -0.00178963, 0.03588662]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 128s Multiply 6.283185307179586 and 0.7487999999999999 128s Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 128s [ 0.00045859, 0.00408395, -0.00178963], 128s [-0.00069666, -0.00178963, 0.03588662]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 128s Multiply 6.283185307179586 and -1.3462 128s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 128s [ 0.00045859, 0.00408395, -0.00178963], 128s [-0.00069666, -0.00178963, 0.03588662]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 128s Multiply 6.283185307179586 and 0.2512 128s Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (4.954241951340578+0.009j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 128s [ 0.00076432, 0.0043981 , -0.00071585], 128s [ 0.00208999, -0.00071585, 0.02528376]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 128s Multiply 6.283185307179586 and 0.8965 128s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 128s [ 0.00076432, 0.0043981 , -0.00071585], 128s [ 0.00208999, -0.00071585, 0.02528376]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 128s Multiply 6.283185307179586 and 0.8219 128s Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 128s [ 0.00076432, 0.0043981 , -0.00071585], 128s [ 0.00208999, -0.00071585, 0.02528376]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 128s Multiply 6.283185307179586 and -0.8965 128s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 128s Multiply -1 and array([0, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 128s [ 0.00076432, 0.0043981 , -0.00071585], 128s [ 0.00208999, -0.00071585, 0.02528376]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 128s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 128s Multiply 6.283185307179586 and 0.17810000000000004 128s Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 128s _space_group.multiplicity: is_value True provide_value True value 4 128s Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} 128s names in cat = {'_atom_site.type_symbol', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site.fract_z', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.label_component_3', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.label_component_0', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label_component_2', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site.description', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.adp_type', '_atom_site.calc_flag', '_atom_site.Cartn_x', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11'} 128s names in cat -> ['_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site_aniso.U_33', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.matrix_U'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (7.0055715899384134+0.032j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 128s [-0.00122291, 0.00518347, -0.00250548], 128s [ 0.00592163, -0.00250548, 0.03507102]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 128s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 128s Multiply 6.283185307179586 and 1.3484 128s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 128s [-0.00122291, 0.00518347, -0.00250548], 128s [ 0.00592163, -0.00250548, 0.03507102]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 128s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 128s Multiply 6.283185307179586 and 0.9264 128s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 128s [-0.00122291, 0.00518347, -0.00250548], 128s [ 0.00592163, -0.00250548, 0.03507102]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 128s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 128s Multiply 6.283185307179586 and -1.3484 128s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 128s [-0.00122291, 0.00518347, -0.00250548], 128s [ 0.00592163, -0.00250548, 0.03507102]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 128s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 128s Multiply 6.283185307179586 and 1.0736 128s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (7.0055715899384134+0.032j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 128s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 128s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 128s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 128s Multiply 6.283185307179586 and 1.1461000000000001 128s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 128s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 128s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 128s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 128s Multiply 6.283185307179586 and 0.8863 128s Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 128s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 128s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 128s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 128s Multiply 6.283185307179586 and -1.1461000000000001 128s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 128s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 128s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 128s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 128s Multiply 6.283185307179586 and 1.1137000000000001 128s Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (7.0055715899384134+0.032j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 128s [-0.00045859, 0.00518347, -0.00250548], 128s [ 0.00626996, -0.00250548, 0.05219872]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 128s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 128s Multiply 6.283185307179586 and 1.4222000000000001 128s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 128s [-0.00045859, 0.00518347, -0.00250548], 128s [ 0.00626996, -0.00250548, 0.05219872]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 128s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 128s Multiply 6.283185307179586 and 0.7192 128s Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 128s [-0.00045859, 0.00518347, -0.00250548], 128s [ 0.00626996, -0.00250548, 0.05219872]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 128s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 128s Multiply 6.283185307179586 and -1.4222000000000001 128s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 128s [-0.00045859, 0.00518347, -0.00250548], 128s [ 0.00626996, -0.00250548, 0.05219872]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 128s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 128s Multiply 6.283185307179586 and 1.2808000000000002 128s Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (4.815547239854071+0.009j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 128s [ 0. , 0.0056547 , -0.0014317 ], 128s [ 0.00174166, -0.0014317 , 0.01875892]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 128s Multiply 6.283185307179586 and 1.6054 128s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 128s [ 0. , 0.0056547 , -0.0014317 ], 128s [ 0.00174166, -0.0014317 , 0.01875892]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.965677067624235 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 128s Multiply 6.283185307179586 and 0.7806 128s Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 128s [ 0. , 0.0056547 , -0.0014317 ], 128s [ 0.00174166, -0.0014317 , 0.01875892]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 128s Multiply 6.283185307179586 and -1.6054 128s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 128s [ 0. , 0.0056547 , -0.0014317 ], 128s [ 0.00174166, -0.0014317 , 0.01875892]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.965677067624235 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 128s Multiply 6.283185307179586 and 1.2194 128s Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (4.815547239854071+0.009j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 128s [ 0.00045859, 0.0050264 , -0.00250548], 128s [ 0.00104499, -0.00250548, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 128s Multiply 6.283185307179586 and 1.6274 128s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 128s [ 0.00045859, 0.0050264 , -0.00250548], 128s [ 0.00104499, -0.00250548, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9571711735006313 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 128s Multiply 6.283185307179586 and 0.7133999999999999 128s Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 128s [ 0.00045859, 0.0050264 , -0.00250548], 128s [ 0.00104499, -0.00250548, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 128s Multiply 6.283185307179586 and -1.6274 128s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 128s [ 0.00045859, 0.0050264 , -0.00250548], 128s [ 0.00104499, -0.00250548, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9571711735006313 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 128s Multiply 6.283185307179586 and 1.2866 128s Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (4.815547239854071+0.009j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 128s [ 0.00168151, 0.00644007, -0.00357926], 128s [ 0.00104499, -0.00357926, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 128s Multiply 6.283185307179586 and 1.8655 128s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 128s [ 0.00168151, 0.00644007, -0.00357926], 128s [ 0.00104499, -0.00357926, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 128s Multiply 6.283185307179586 and 0.6321000000000002 128s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 128s [ 0.00168151, 0.00644007, -0.00357926], 128s [ 0.00104499, -0.00357926, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 128s Multiply 6.283185307179586 and -1.8655 128s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 128s [ 0.00168151, 0.00644007, -0.00357926], 128s [ 0.00104499, -0.00357926, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 128s Multiply 6.283185307179586 and 1.3679 128s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (4.815547239854071+0.009j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 128s [ 0.0021401 , 0.00534055, -0.00357926], 128s [-0.00208999, -0.00357926, 0.03670223]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 128s Multiply 6.283185307179586 and 2.0805 128s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 128s [ 0.0021401 , 0.00534055, -0.00357926], 128s [-0.00208999, -0.00357926, 0.03670223]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 128s Multiply 6.283185307179586 and 0.6253000000000001 128s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 128s [ 0.0021401 , 0.00534055, -0.00357926], 128s [-0.00208999, -0.00357926, 0.03670223]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 128s Multiply 6.283185307179586 and -2.0805 128s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 128s [ 0.0021401 , 0.00534055, -0.00357926], 128s [-0.00208999, -0.00357926, 0.03670223]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 128s Multiply 6.283185307179586 and 1.3747 128s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (4.815547239854071+0.009j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 128s [ 0.00168151, 0.00659715, -0.00357926], 128s [-0.00069666, -0.00357926, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 128s Multiply 6.283185307179586 and 2.0648 128s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 128s [ 0.00168151, 0.00659715, -0.00357926], 128s [-0.00069666, -0.00357926, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9550178966516093 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 128s Multiply 6.283185307179586 and 0.6908 128s Multiply (18.39573518492759+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 128s [ 0.00168151, 0.00659715, -0.00357926], 128s [-0.00069666, -0.00357926, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 128s Multiply 6.283185307179586 and -2.0648 128s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 128s [ 0.00168151, 0.00659715, -0.00357926], 128s [-0.00069666, -0.00357926, 0.02854618]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9550178966516093 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 128s Multiply 6.283185307179586 and 1.3092000000000001 128s Multiply (18.39573518492759+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (4.815547239854071+0.009j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 128s [ 0.00045859, 0.00408395, -0.00178963], 128s [-0.00069666, -0.00178963, 0.03588662]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 128s Multiply 6.283185307179586 and 1.8259 128s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 128s [ 0.00045859, 0.00408395, -0.00178963], 128s [-0.00069666, -0.00178963, 0.03588662]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9533386884258273 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 128s Multiply 6.283185307179586 and 0.7690999999999999 128s Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 128s [ 0.00045859, 0.00408395, -0.00178963], 128s [-0.00069666, -0.00178963, 0.03588662]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 128s Multiply 6.283185307179586 and -1.8259 128s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 128s [ 0.00045859, 0.00408395, -0.00178963], 128s [-0.00069666, -0.00178963, 0.03588662]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9533386884258273 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 128s Multiply 6.283185307179586 and 1.2309 128s Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 128s _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] 128s _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'] 128s Multiply 4.0 and 1.0 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 128s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 128s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 128s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 128s _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'] 128s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 128s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 128s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 128s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 128s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 128s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 128s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 128s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 128s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 128s _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]] 128s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 128s 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)] 128s Multiply 4.0 and (4.815547239854071+0.009j) 128s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 128s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 128s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 128s [ 0.00076432, 0.0043981 , -0.00071585], 128s [ 0.00208999, -0.00071585, 0.02528376]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) 128s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[1., 0., 0.], 128s [0., 1., 0.], 128s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 128s Multiply 6.283185307179586 and 1.3514 128s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 128s [ 0.00076432, 0.0043981 , -0.00071585], 128s [ 0.00208999, -0.00071585, 0.02528376]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., 1., 0.], 128s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 128s Multiply 6.283185307179586 and 0.8669999999999999 128s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 128s [ 0.00076432, 0.0043981 , -0.00071585], 128s [ 0.00208999, -0.00071585, 0.02528376]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) 128s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[-1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]. 128s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 128s Multiply 6.283185307179586 and -1.3514 128s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 128s Multiply -1 and array([1, 1, 1]) 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 128s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 128s [ 0.00076432, 0.0043981 , -0.00071585], 128s [ 0.00208999, -0.00071585, 0.02528376]]) 128s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) 128s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 128s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 128s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 128s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 128s Multiply array([[ 1., 0., 0.], 128s [ 0., -1., 0.], 128s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 128s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 128s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 128s Multiply 6.283185307179586 and 1.133 128s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 128s _space_group.multiplicity: is_value True provide_value True value 4 128s Adding _refln.f_complex, found pre-existing names: ['_refln.index_k', '_refln.f_meas', '_refln.hkl', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_refln.index_h', '_refln.index_l'] 128s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 128s _refln.f_complex: is_value True provide_value True value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 128s 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']} 128s Set _refln.f_complex to derived value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 128s Function passed variables (-24.483011935688957-0.14531513873147306j) 128s Function passed variables (-32.10013070476692-0.022105624142555236j) 128s Function passed variables (6.968572973478574+0.03567944175180271j) 128s Adding _refln.f_calc, found pre-existing names: ['_refln.index_k', '_refln.f_meas', '_refln.hkl', '_refln.form_factor_table', '_refln.f_complex', '_refln.sin_theta_over_lambda', '_refln.index_h', '_refln.index_l'] 128s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 128s _refln.f_calc: is_value True provide_value False value [24.483443179680272, 32.10013831623999, 6.968664313142063] 128s Turning [24.483443179680272, 32.10013831623999, 6.968664313142063] into string 129s 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']} 129s Set _refln.F_calc to derived value [24.483443179680272, 32.10013831623999, 6.968664313142063] 129s CIF_CORE3.0.06 is a DDLm dictionary 129s Import mode All applied to following frames 129s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 129s COM_VAL1.4.05 is a DDLm dictionary 129s Import mode All applied to following frames 129s [] 129s Loopable cats:[] 129s Expansion list:{} 129s Expansion cat/obj values: {} 129s Keys for categories{} 129s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 129s TEMPL_ATTR1.4.08 is a DDLm dictionary 129s Import mode All applied to following frames 129s [] 129s Loopable cats:[] 129s Expansion list:{} 129s Expansion cat/obj values: {} 129s Keys for categories{} 129s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 129s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 129s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 129s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 129s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 129s Doing full dictionary initialisation 129s Target id: _geom_angle.value 129s Found explicit loop category alias: a for geom_angle 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Target id: _refine_diff.density_min 129s Target id: _refln.a_meas 129s Target id: geom_angle 129s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 129s dmin = ciffile['_geom.bond_distance_min'] 129s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_model_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range1 = range(len(ciffile[__pycitems[0]])) 129s for i in __loop_range1: 129s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 129s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_model_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range2 = range(len(ciffile[__pycitems[0]])) 129s for j in __loop_range2: 129s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 129s continue 129s 129s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 129s 129s d1 = numpy.linalg.norm( v1) 129s 129s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 129s continue 129s 129s 129s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 129s 129s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_model_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range3 = range(len(ciffile[__pycitems[0]])) 129s __loop_range3 = [a for a in __loop_range3 if a > j] 129s for k in __loop_range3: 129s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 129s continue 129s 129s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 129s 129s d2 = numpy.linalg.norm( v2) 129s 129s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 129s continue 129s 129s 129s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 129s 129s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 129s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 129s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 129s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 129s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 129s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 129s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 129s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 129s 129s 129s 129s 129s 129s 129s 129s 129s Target id: _atom_type_scat.dispersion 129s Found explicit loop category alias: s for atom_type_scat 129s Target id: _cell.convert_uij_to_betaij 129s Found explicit loop category alias: c for cell 129s Target id: _space_group_symop.r 129s Target id: _atom_sites_cartn_transform.mat_23 129s Target id: _atom_sites_cartn_transform.mat_31 129s Target id: _refln.b_meas 129s Target id: _atom_type_scat.cromer_mann_coeffs 129s Found explicit loop category alias: t for atom_type_scat 129s Target id: geom_contact 129s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 129s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_model_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range1 = range(len(ciffile[__pycitems[0]])) 129s for __pi1 in __loop_range1: 129s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 129s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 129s 129s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_model_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range2 = range(len(ciffile[__pycitems[0]])) 129s for __pi2 in __loop_range2: 129s if ciffile["_model_site.symop"][__pi2]!='1_555': 129s continue 129s 129s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 129s 129s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 129s 129s label = ciffile["_model_site.label"][__pi2] 129s 129s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_space_group_symop.id'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range3 = range(len(ciffile[__pycitems[0]])) 129s for ns in __loop_range3: 129s 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]) 129s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 129s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 129s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 129s tran = list( StarList([i,j,k])) 129s bxyz = drel_runtime.drel_add(axyz,tran) 129s 129s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 129s 129s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 129s 129s if dradc: 129s continue 129s 129s 129s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 129s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 129s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 129s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 129s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 129s 129s 129s 129s 129s 129s 129s 129s 129s 129s 129s 129s 129s Target id: _refln.f_meas 129s Target id: _atom_type_scat.hi_ang_fox_coeffs 129s Found explicit loop category alias: t for atom_type_scat 129s Target id: _geom_hbond.distance_ha 129s Found explicit loop category alias: g for geom_hbond 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Target id: _model_site.radius_contact 129s Found explicit loop category alias: m for model_site 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_type 129s Target id: _refln.hkl 129s Found explicit loop category alias: r for refln 129s Target id: _refln.form_factor_table 129s Found explicit loop category alias: r for refln 129s Target id: _atom_sites_fract_transform.vector 129s Found explicit loop category alias: t for atom_sites_fract_transform 129s Target id: _refln.f_complex 129s Found explicit loop category alias: r for refln 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_type_scat 129s Target id: _refln.a_calc 129s Target id: _refine_ls.f_calc_precision 129s Target id: _refln.f_calc 129s Target id: _cell_measurement_refln.hkl 129s Found explicit loop category alias: c for cell_measurement_refln 129s Target id: _cell.reciprocal_orthogonal_matrix 129s Target id: _cell.vector_b 129s Target id: _diffrn_standard_refln.hkl 129s Found explicit loop category alias: d for diffrn_standard_refln 129s Target id: _diffrn_refln.hkl 129s Found explicit loop category alias: a for diffrn_refln 129s Target id: _atom_sites_cartn_transform.vector 129s Target id: _atom_site.type_symbol 129s Target id: _cell.reciprocal_angle_alpha 129s Found explicit loop category alias: c for cell 129s Target id: _model_site.adp_matrix_beta 129s Found explicit loop category alias: m for model_site 129s Set sub_subject to atom_site 129s Set sub_subject to space_group_symop 129s Target id: _cell.convert_uiso_to_uij 129s Found explicit loop category alias: c for cell 129s Target id: _atom_sites_cartn_transform.mat_32 129s Target id: _atom_site_aniso.matrix_b 129s Found explicit loop category alias: a for atom_site_aniso 129s Target id: geom_bond 129s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 129s dmin = ciffile['_geom.bond_distance_min'] 129s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_model_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range1 = range(len(ciffile[__pycitems[0]])) 129s for i in __loop_range1: 129s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 129s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_model_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range2 = range(len(ciffile[__pycitems[0]])) 129s for j in __loop_range2: 129s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 129s continue 129s 129s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 129s 129s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 129s continue 129s 129s 129s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 129s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 129s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 129s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 129s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 129s 129s 129s 129s 129s 129s 129s Target id: _cell.reciprocal_length_c 129s Target id: _model_site.cartn_xyz 129s Found explicit loop category alias: m for model_site 129s Target id: _atom_type.key 129s Target id: _atom_site.fract_xyz 129s Found explicit loop category alias: a for atom_site 129s Target id: _cell.reciprocal_length_a 129s Target id: _geom_contact.distance 129s Found explicit loop category alias: c for geom_contact 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Target id: _atom_sites_cartn_transform.mat_12 129s Target id: _display_colour.rgb 129s Found explicit loop category alias: c for display_colour 129s Target id: _space_group_symop.seitz_matrix 129s Target id: _exptl_crystal.density_diffrn 129s Target id: atom_type 129s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 129s typelist = list() 129s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_atom_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range1 = range(len(ciffile[__pycitems[0]])) 129s for __pi1 in __loop_range1: 129s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 129s if type not in typelist: 129s typelist = drel_runtime.aug_append(typelist,type) 129s 129s 129s 129s for type in copy(typelist): 129s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 129s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 129s 129s 129s 129s Target id: _diffrn_reflns.limit_max 129s Found explicit loop category alias: t for diffrn_reflns 129s Target id: _cell.metric_tensor 129s Found explicit loop category alias: c for cell 129s Target id: _atom_type_scat.dispersion_imag 129s Found explicit loop category alias: q for atom_type_scat 129s Target id: _diffrn_reflns_transf_matrix.tij 129s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 129s Target id: _model_site.fract_xyz 129s Found explicit loop category alias: m for model_site 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Target id: _model_site.adp_eigen_system 129s Target id: _atom_type_scat.dispersion_real 129s Found explicit loop category alias: q for atom_type_scat 129s Target id: _atom_type.radius_contact 129s Target id: _atom_sites_cartn_transform.matrix 129s Target id: _cell.vector_c 129s Target id: _refln.phase_calc 129s Target id: _geom_hbond.angle_dha 129s Found explicit loop category alias: a for geom_hbond 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Target id: geom_torsion 129s Syntax error at position 1410, line 45547 token =, value = 129s Surrounding text: .atom_site_label_1 = m1.label 129s .atom_site_label_2 *= m2.label 129s .atom_site_label_3 = m3.label 129s 129s Syntax error in method for geom_torsion; leaving as is 129s ("", 'SyntaxError()') 129s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 129s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 129s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 129s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 129s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 129s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 129s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 129s tok = call_errorfunc(self.errorfunc, errtoken, self) 129s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 129s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 129s r = errorfunc(token) 129s ^^^^^^^^^^^^^^^^ 129s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 129s raise SyntaxError 129s None 129s Target id: _cell.reciprocal_vector_a 129s Found explicit loop category alias: c for cell 129s Target id: _refine_diff.density_rms 129s Target id: _refln.f_squared_meas 129s Target id: _space_group_symop.rt 129s Target id: _cell.reciprocal_metric_tensor 129s Found explicit loop category alias: c for cell 129s Target id: _atom_site.site_symmetry_multiplicity 129s Found explicit loop category alias: a for atom_site 129s Target id: _atom_site.cartn_xyz 129s Found explicit loop category alias: a for atom_site 129s Target id: _atom_site.tensor_beta 129s Found explicit loop category alias: a for atom_site 129s Target id: _diffrn_orient_matrix.ubij 129s Found explicit loop category alias: o for diffrn_orient_matrix 129s Target id: _space_group.crystal_system 129s Target id: _cell.reciprocal_vector_c 129s Found explicit loop category alias: c for cell 129s Target id: _space_group_symop.t 129s Target id: _refln.f_squared_meas_su 129s Target id: _atom_sites_cartn_transform.mat_11 129s Target id: _atom_sites_cartn_transform.mat_21 129s Target id: _refine_ls.r_factor_all 129s Target id: _reflns.limit_min 129s Found explicit loop category alias: t for reflns 129s Target id: _refine_diff.density_max 129s Target id: _atom_sites_cartn_transform.mat_33 129s Target id: _diffrn_reflns.limit_min 129s Found explicit loop category alias: t for diffrn_reflns 129s Target id: _atom_sites_cartn_transform.mat_13 129s Target id: _space_group.multiplicity 129s Target id: _model_site.radius_bond 129s Found explicit loop category alias: m for model_site 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_type 129s Target id: _cell.atomic_mass 129s Target id: _refln.sin_theta_over_lambda 129s Found explicit loop category alias: r for refln 129s Target id: _atom_site_aniso.matrix_u 129s Found explicit loop category alias: a for atom_site_aniso 129s Target id: _refln.f_squared_calc 129s Target id: _diffrn_orient_refln.hkl 129s Found explicit loop category alias: a for diffrn_orient_refln 129s Target id: _atom_site_aniso.type_symbol 129s Target id: _cell.reciprocal_length_b 129s Target id: _atom_sites_fract_transform.matrix 129s Found explicit loop category alias: a for atom_sites_fract_transform 129s Target id: _geom_hbond.distance_da 129s Found explicit loop category alias: g for geom_hbond 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Target id: _atom_sites_cartn_transform.mat_22 129s Target id: _exptl_crystal_face.hkl 129s Found explicit loop category alias: f for exptl_crystal_face 129s Target id: _cell.reciprocal_vector_b 129s Found explicit loop category alias: c for cell 129s Target id: _refln.d_spacing 129s Target id: model_site 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_type 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_type 129s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 129s atomlist = list() 129s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_atom_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range1 = range(len(ciffile[__pycitems[0]])) 129s for __pi1 in __loop_range1: 129s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 129s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 129s 129s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 129s 129s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 129s 129s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 129s 129s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 129s 129s 129s molelist = list() 129s dmin = ciffile['_geom.bond_distance_min'] 129s m = 0 129s n = 0 129s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 129s if m1!=0: 129s continue 129s 129s m = drel_runtime.aug_add(m,1) 129s 129s n = drel_runtime.aug_add(n,1) 129s 129s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 129s 129s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 129s 129s while True: 129s connect = "no" 129s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 129s if m2!=m: 129s continue 129s 129s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 129s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 129s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_space_group_symop.id'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range2 = range(len(ciffile[__pycitems[0]])) 129s for ns in __loop_range2: 129s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 129s bxyz,tran = Closest( axyz,a2,ciffile) 129s 129s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 129s 129s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 129s 129s 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 }"] 129s 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 }'] 129s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 129s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 129s def Symop (n,t,ciffile): 129s d = drel_runtime.drel_add(t,5) 129s 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])) 129s 129s 129s return Symop 129s 129s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 129s def SymKey (s,ciffile): 129s if s=='.': 129s n = 1 129s 129s else: 129s n = int( s[0]) 129s 129s SymKey = n 129s 129s 129s return SymKey 129s 129s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 129s def SymLat (s,ciffile): 129s if s[0]==' ': 129s v = StarList([5,5,5]) 129s 129s else: 129s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 129s 129s SymLat = numpy.subtract(v,5) 129s 129s 129s return SymLat 129s 129s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 129s def Closest (v,w,ciffile): 129s d = numpy.subtract(v,w) 129s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 129s 129s Closest = list( [drel_runtime.drel_add(v,t),t]) 129s 129s 129s return Closest 129s 129s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 129s def AtomType (s,ciffile): 129s m = len( s) 129s n = 1 129s 129s if m>1 and s[1] not in '0123456789': 129s n = 2 129s 129s 129s if m>2 and s[2] in '+-': 129s n = 3 129s 129s 129s if m>3 and s[3] in '+-': 129s n = 4 129s 129s 129s AtomType = s[0:n] 129s 129s 129s return AtomType 129s 129s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 129s def SeitzFromJones (j,ciffile): 129s joneschrs = "123456xyz/,+- " 129s 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') 129s 129s axis = 0 129s 129s sign = 1 129s 129s inum = 0 129s 129s for i in range(0,numpy.subtract(len( j),1)+1,1): 129s c = j[i] 129s if c not in joneschrs: 129s print( 'illegal char in symmetry xyz') 129s 129s 129s if c==' ': 129s continue 129s 129s 129s if c==',': 129s axis = drel_runtime.aug_add(axis,1) 129s inum = 0 129s 129s sign = 1 129s 129s 129s elif c=='+': 129s sign = drel_runtime.drel_dot(+1,1) 129s 129s elif c=='-': 129s sign = drel_runtime.drel_dot(-1,1) 129s 129s elif c=='x': 129s s[axis,0] = sign 129s 129s elif c=='y': 129s s[axis,1] = sign 129s 129s elif c=='z': 129s s[axis,2] = sign 129s 129s else: 129s if inum==0: 129s m = int( c) 129s 129s if inum==1 and c!='/': 129s print( 'illegal num in symmetry xyz') 129s 129s 129s if inum==2: 129s n = int( c) 129s if n==5: 129s print( 'illegal translation in symmetry xyz') 129s 129s 129s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 129s 129s sign = 1 129s 129s 129s 129s inum = drel_runtime.aug_add(inum,1) 129s 129s 129s 129s 129s 129s SeitzFromJones = s 129s 129s 129s return SeitzFromJones 129s 129s Set sub_subject to space_group_symop 129s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 129s def SymEquiv (c,x,ciffile): 129s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 129s 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)) 129s 129s 129s return SymEquiv 129s 129s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 129s All recursive calls will set allow_defaults to False 129s Recursion watch: call stack: ['_atom_type.number_in_cell'] 129s Aliases for _atom_type.number_in_cell: [('_atom_type.number_in_cell', ['_atom_type.number_in_cell', '_atom_type_number_in_cell'])] 129s Executing function for _atom_type.number_in_cell: 129s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 129s Function passed variables 'o' 129s names in cat = {'_atom_site.type_symbol', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site.fract_z', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.label_component_3', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.label_component_0', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label_component_2', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site.description', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.adp_type', '_atom_site.calc_flag', '_atom_site.Cartn_x', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11'} 129s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site.fract_z', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.label', '_atom_site.adp_type'] 129s _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)'] 129s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.type_symbol'] 129s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 129s Executing function for _atom_site.type_symbol: 129s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 129s Function passed variables 'o1' 129s Function passed variables 'o2' 129s Function passed variables 'o3' 129s Function passed variables 'c1' 129s Function passed variables 'c2' 129s Function passed variables 'c3' 129s Function passed variables 'c4' 129s Function passed variables 'c5' 129s Function passed variables 'c6' 129s Function passed variables 'c7' 129s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 129s _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)'] 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s 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']} 129s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _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'] 129s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity'] 129s 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'])] 129s Executing function for _atom_site.site_symmetry_multiplicity: 129s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 129s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 129s Executing function for _atom_site.fract_xyz: 129s _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)'] 129s _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)'] 129s _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)'] 129s Function passed variables 0.5505 0.6374 0.1605 129s Function passed variables 0.4009 0.5162 0.229 129s Function passed variables 0.2501 0.5707 0.6014 129s Function passed variables 0.417 0.693 0.4954 129s Function passed variables 0.3145 0.6704 0.6425 129s Function passed variables 0.2789 0.7488 0.8378 129s Function passed variables 0.3417 0.8529 0.8859 129s Function passed variables 0.4445 0.8778 0.7425 129s Function passed variables 0.4797 0.7975 0.5487 129s Function passed variables 0.4549 0.6092 0.2873 129s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 129s _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)'] 129s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 129s 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']} 129s 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]] 129s Function passed variables [0.5505, 0.6374, 0.1605] 129s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 129s names in cat -> ['_space_group_symop.operation_xyz'] 129s _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'] 129s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 129s Aliases for _space_group_symop.r: [] 129s Executing function for _space_group_symop.r: 129s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 129s Aliases for _space_group_symop.seitz_matrix: [] 129s Executing function for _space_group_symop.seitz_matrix: 129s _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'] 129s Function passed variables '+x,+y,+z' 129s Multiply 1 and 1 129s Multiply 1 and 1 129s Multiply 1 and 1 129s Function passed variables '1/2-x,1/2+y,-z' 129s Multiply 1 and 1 129s Multiply -1 and 1 129s Multiply 1 and 1 129s Multiply 1 and 1 129s Multiply -1 and 1 129s Function passed variables '-x,-y,-z' 129s Multiply -1 and 1 129s Multiply -1 and 1 129s Multiply -1 and 1 129s Function passed variables '1/2+x,1/2-y,+z' 129s Multiply 1 and 1 129s Multiply 1 and 1 129s Multiply 1 and 1 129s Multiply -1 and 1 129s Multiply 1 and 1 129s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 129s _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'] 129s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 129s 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']} 129s 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]]] 129s 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]] 129s 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]] 129s 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]] 129s 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]] 129s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 129s _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]]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s 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']} 129s 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]]] 129s 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] 129s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 129s Aliases for _space_group_symop.t: [] 129s Executing function for _space_group_symop.t: 129s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 129s Function passed variables array([[1., 0., 0., 0.], 129s [0., 1., 0., 0.], 129s [0., 0., 1., 0.], 129s [0., 0., 0., 1.]]) 129s Function passed variables array([[-1. , 0. , 0. , 0.5], 129s [ 0. , 1. , 0. , 0.5], 129s [ 0. , 0. , -1. , 0. ], 129s [ 0. , 0. , 0. , 1. ]]) 129s Function passed variables array([[-1., 0., 0., 0.], 129s [ 0., -1., 0., 0.], 129s [ 0., 0., -1., 0.], 129s [ 0., 0., 0., 1.]]) 129s Function passed variables array([[ 1. , 0. , 0. , 0.5], 129s [ 0. , -1. , 0. , 0.5], 129s [ 0. , 0. , 1. , 0. ], 129s [ 0. , 0. , 0. , 1. ]]) 129s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 129s _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]]] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s 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']} 129s 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]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[-1., 0., 0.], 129s [ 0., 1., 0.], 129s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[-1., 0., 0.], 129s [ 0., -1., 0.], 129s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[ 1., 0., 0.], 129s [ 0., -1., 0.], 129s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 129s Aliases for _space_group.multiplicity: [] 129s Executing function for _space_group.multiplicity: 129s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 129s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 129s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s Set _space_group.multiplicity to derived value 4 129s Function passed variables [0.4009, 0.5162, 0.229] 129s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 129s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 129s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[1., 0., 0.], 129s [0., 1., 0.], 129s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[-1., 0., 0.], 129s [ 0., 1., 0.], 129s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[-1., 0., 0.], 129s [ 0., -1., 0.], 129s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[ 1., 0., 0.], 129s [ 0., -1., 0.], 129s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group.multiplicity: is_value True provide_value True value 4 129s Function passed variables [0.2501, 0.5707, 0.6014] 129s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 129s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 129s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[1., 0., 0.], 129s [0., 1., 0.], 129s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[-1., 0., 0.], 129s [ 0., 1., 0.], 129s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[-1., 0., 0.], 129s [ 0., -1., 0.], 129s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[ 1., 0., 0.], 129s [ 0., -1., 0.], 129s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group.multiplicity: is_value True provide_value True value 4 129s Function passed variables [0.417, 0.693, 0.4954] 129s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 129s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 129s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[1., 0., 0.], 129s [0., 1., 0.], 129s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[-1., 0., 0.], 129s [ 0., 1., 0.], 129s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[-1., 0., 0.], 129s [ 0., -1., 0.], 129s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[ 1., 0., 0.], 129s [ 0., -1., 0.], 129s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group.multiplicity: is_value True provide_value True value 4 129s Function passed variables [0.3145, 0.6704, 0.6425] 129s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 129s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 129s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[1., 0., 0.], 129s [0., 1., 0.], 129s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[-1., 0., 0.], 129s [ 0., 1., 0.], 129s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[-1., 0., 0.], 129s [ 0., -1., 0.], 129s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[ 1., 0., 0.], 129s [ 0., -1., 0.], 129s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group.multiplicity: is_value True provide_value True value 4 129s Function passed variables [0.2789, 0.7488, 0.8378] 129s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 129s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 129s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[1., 0., 0.], 129s [0., 1., 0.], 129s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[-1., 0., 0.], 129s [ 0., 1., 0.], 129s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[-1., 0., 0.], 129s [ 0., -1., 0.], 129s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[ 1., 0., 0.], 129s [ 0., -1., 0.], 129s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group.multiplicity: is_value True provide_value True value 4 129s Function passed variables [0.3417, 0.8529, 0.8859] 129s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 129s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 129s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[1., 0., 0.], 129s [0., 1., 0.], 129s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[-1., 0., 0.], 129s [ 0., 1., 0.], 129s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[-1., 0., 0.], 129s [ 0., -1., 0.], 129s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[ 1., 0., 0.], 129s [ 0., -1., 0.], 129s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group.multiplicity: is_value True provide_value True value 4 129s Function passed variables [0.4445, 0.8778, 0.7425] 129s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 129s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 129s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[1., 0., 0.], 129s [0., 1., 0.], 129s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[-1., 0., 0.], 129s [ 0., 1., 0.], 129s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[-1., 0., 0.], 129s [ 0., -1., 0.], 129s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[ 1., 0., 0.], 129s [ 0., -1., 0.], 129s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group.multiplicity: is_value True provide_value True value 4 129s Function passed variables [0.4797, 0.7975, 0.5487] 129s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 129s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 129s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[1., 0., 0.], 129s [0., 1., 0.], 129s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[-1., 0., 0.], 129s [ 0., 1., 0.], 129s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[-1., 0., 0.], 129s [ 0., -1., 0.], 129s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[ 1., 0., 0.], 129s [ 0., -1., 0.], 129s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group.multiplicity: is_value True provide_value True value 4 129s Function passed variables [0.4549, 0.6092, 0.2873] 129s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 129s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 129s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[1., 0., 0.], 129s [0., 1., 0.], 129s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[-1., 0., 0.], 129s [ 0., 1., 0.], 129s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[-1., 0., 0.], 129s [ 0., -1., 0.], 129s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 129s Multiply array([[ 1., 0., 0.], 129s [ 0., -1., 0.], 129s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 129s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 129s _space_group.multiplicity: is_value True provide_value True value 4 129s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 129s _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)'] 129s _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] 129s 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']} 129s 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] 129s Multiply 1.0 and 4.0 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _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'] 129s _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] 129s Multiply 1.0 and 4.0 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _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'] 129s _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] 129s Multiply 1.0 and 4.0 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s Function passed variables 'c' 129s names in cat = {'_atom_site.type_symbol', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site.fract_z', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.label_component_3', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.label_component_0', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label_component_2', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site.description', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.adp_type', '_atom_site.calc_flag', '_atom_site.Cartn_x', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11'} 129s names in cat -> ['_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.U_33', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.label', '_atom_site.adp_type'] 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _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'] 129s _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] 129s Multiply 1.0 and 4.0 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _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'] 129s _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] 129s Multiply 1.0 and 4.0 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _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'] 129s _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] 129s Multiply 1.0 and 4.0 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _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'] 129s _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] 129s Multiply 1.0 and 4.0 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _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'] 129s _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] 129s Multiply 1.0 and 4.0 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _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'] 129s _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] 129s Multiply 1.0 and 4.0 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _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'] 129s _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] 129s Multiply 1.0 and 4.0 129s Function passed variables 'h' 129s names in cat = {'_atom_site.type_symbol', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site.fract_z', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.label_component_3', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.label_component_0', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label_component_2', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site.description', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.adp_type', '_atom_site.calc_flag', '_atom_site.Cartn_x', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11'} 129s names in cat -> ['_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.U_33', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.label', '_atom_site.adp_type'] 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 129s Adding _atom_type.number_in_cell, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.symbol'] 129s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 129s _atom_type.number_in_cell: is_value True provide_value False value [12.0, 28.0, 0.0] 131s Turning [12.0, 28.0, 0.0] into stringx 131s 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']} 131s Set _atom_type.number_in_cell to derived value [12.0, 28.0, 0.0] 131s Result: [12.0, 28.0, 0.0] Target: ['12', '28', '24'] 131s CIF_CORE3.0.06 is a DDLm dictionary 131s Import mode All applied to following frames 131s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 131s COM_VAL1.4.05 is a DDLm dictionary 131s Import mode All applied to following frames 131s [] 131s Loopable cats:[] 131s Expansion list:{} 131s Expansion cat/obj values: {} 131s Keys for categories{} 131s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 131s TEMPL_ATTR1.4.08 is a DDLm dictionary 131s Import mode All applied to following frames 131s [] 131s Loopable cats:[] 131s Expansion list:{} 131s Expansion cat/obj values: {} 131s Keys for categories{} 131s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 131s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 131s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 131s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 131s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 131s Doing full dictionary initialisation 131s Target id: _geom_angle.value 131s Found explicit loop category alias: a for geom_angle 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_site 131s Target id: _refine_diff.density_min 131s Target id: _refln.a_meas 131s Target id: geom_angle 131s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 131s dmin = ciffile['_geom.bond_distance_min'] 131s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 131s print('names in cat = %s' % repr(__pyallitems)) 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('names in cat -> %s' % repr(__pycitems)) 131s if len(__pycitems)==0: 131s __pydummy = ciffile['_model_site.label'] 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('After category creation, names in cat ->' + repr(__pycitems)) 131s 131s __loop_range1 = range(len(ciffile[__pycitems[0]])) 131s for i in __loop_range1: 131s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 131s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 131s print('names in cat = %s' % repr(__pyallitems)) 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('names in cat -> %s' % repr(__pycitems)) 131s if len(__pycitems)==0: 131s __pydummy = ciffile['_model_site.label'] 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('After category creation, names in cat ->' + repr(__pycitems)) 131s 131s __loop_range2 = range(len(ciffile[__pycitems[0]])) 131s for j in __loop_range2: 131s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 131s continue 131s 131s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 131s 131s d1 = numpy.linalg.norm( v1) 131s 131s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 131s continue 131s 131s 131s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 131s 131s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 131s print('names in cat = %s' % repr(__pyallitems)) 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('names in cat -> %s' % repr(__pycitems)) 131s if len(__pycitems)==0: 131s __pydummy = ciffile['_model_site.label'] 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('After category creation, names in cat ->' + repr(__pycitems)) 131s 131s __loop_range3 = range(len(ciffile[__pycitems[0]])) 131s __loop_range3 = [a for a in __loop_range3 if a > j] 131s for k in __loop_range3: 131s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 131s continue 131s 131s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 131s 131s d2 = numpy.linalg.norm( v2) 131s 131s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 131s continue 131s 131s 131s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 131s 131s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 131s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 131s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 131s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 131s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 131s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 131s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 131s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 131s 131s 131s 131s 131s 131s 131s 131s 131s Target id: _atom_type_scat.dispersion 131s Found explicit loop category alias: s for atom_type_scat 131s Target id: _cell.convert_uij_to_betaij 131s Found explicit loop category alias: c for cell 131s Target id: _space_group_symop.r 131s Target id: _atom_sites_cartn_transform.mat_23 131s Target id: _atom_sites_cartn_transform.mat_31 131s Target id: _refln.b_meas 131s Target id: _atom_type_scat.cromer_mann_coeffs 131s Found explicit loop category alias: t for atom_type_scat 131s Target id: geom_contact 131s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 131s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 131s print('names in cat = %s' % repr(__pyallitems)) 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('names in cat -> %s' % repr(__pycitems)) 131s if len(__pycitems)==0: 131s __pydummy = ciffile['_model_site.label'] 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('After category creation, names in cat ->' + repr(__pycitems)) 131s 131s __loop_range1 = range(len(ciffile[__pycitems[0]])) 131s for __pi1 in __loop_range1: 131s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 131s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 131s 131s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 131s print('names in cat = %s' % repr(__pyallitems)) 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('names in cat -> %s' % repr(__pycitems)) 131s if len(__pycitems)==0: 131s __pydummy = ciffile['_model_site.label'] 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('After category creation, names in cat ->' + repr(__pycitems)) 131s 131s __loop_range2 = range(len(ciffile[__pycitems[0]])) 131s for __pi2 in __loop_range2: 131s if ciffile["_model_site.symop"][__pi2]!='1_555': 131s continue 131s 131s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 131s 131s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 131s 131s label = ciffile["_model_site.label"][__pi2] 131s 131s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 131s print('names in cat = %s' % repr(__pyallitems)) 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('names in cat -> %s' % repr(__pycitems)) 131s if len(__pycitems)==0: 131s __pydummy = ciffile['_space_group_symop.id'] 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('After category creation, names in cat ->' + repr(__pycitems)) 131s 131s __loop_range3 = range(len(ciffile[__pycitems[0]])) 131s for ns in __loop_range3: 131s 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]) 131s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 131s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 131s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 131s tran = list( StarList([i,j,k])) 131s bxyz = drel_runtime.drel_add(axyz,tran) 131s 131s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 131s 131s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 131s 131s if dradc: 131s continue 131s 131s 131s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 131s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 131s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 131s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 131s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 131s 131s 131s 131s 131s 131s 131s 131s 131s 131s 131s 131s 131s Target id: _refln.f_meas 131s Target id: _atom_type_scat.hi_ang_fox_coeffs 131s Found explicit loop category alias: t for atom_type_scat 131s Target id: _geom_hbond.distance_ha 131s Found explicit loop category alias: g for geom_hbond 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_site 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_site 131s Target id: _model_site.radius_contact 131s Found explicit loop category alias: m for model_site 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_type 131s Target id: _refln.hkl 131s Found explicit loop category alias: r for refln 131s Target id: _refln.form_factor_table 131s Found explicit loop category alias: r for refln 131s Target id: _atom_sites_fract_transform.vector 131s Found explicit loop category alias: t for atom_sites_fract_transform 131s Target id: _refln.f_complex 131s Found explicit loop category alias: r for refln 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_type_scat 131s Target id: _refln.a_calc 131s Target id: _refine_ls.f_calc_precision 131s Target id: _refln.f_calc 131s Target id: _cell_measurement_refln.hkl 131s Found explicit loop category alias: c for cell_measurement_refln 131s Target id: _cell.reciprocal_orthogonal_matrix 131s Target id: _cell.vector_b 131s Target id: _diffrn_standard_refln.hkl 131s Found explicit loop category alias: d for diffrn_standard_refln 131s Target id: _diffrn_refln.hkl 131s Found explicit loop category alias: a for diffrn_refln 131s Target id: _atom_sites_cartn_transform.vector 131s Target id: _atom_site.type_symbol 131s Target id: _cell.reciprocal_angle_alpha 131s Found explicit loop category alias: c for cell 131s Target id: _model_site.adp_matrix_beta 131s Found explicit loop category alias: m for model_site 131s Set sub_subject to atom_site 131s Set sub_subject to space_group_symop 131s Target id: _cell.convert_uiso_to_uij 131s Found explicit loop category alias: c for cell 131s Target id: _atom_sites_cartn_transform.mat_32 131s Target id: _atom_site_aniso.matrix_b 131s Found explicit loop category alias: a for atom_site_aniso 131s Target id: geom_bond 131s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 131s dmin = ciffile['_geom.bond_distance_min'] 131s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 131s print('names in cat = %s' % repr(__pyallitems)) 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('names in cat -> %s' % repr(__pycitems)) 131s if len(__pycitems)==0: 131s __pydummy = ciffile['_model_site.label'] 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('After category creation, names in cat ->' + repr(__pycitems)) 131s 131s __loop_range1 = range(len(ciffile[__pycitems[0]])) 131s for i in __loop_range1: 131s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 131s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 131s print('names in cat = %s' % repr(__pyallitems)) 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('names in cat -> %s' % repr(__pycitems)) 131s if len(__pycitems)==0: 131s __pydummy = ciffile['_model_site.label'] 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('After category creation, names in cat ->' + repr(__pycitems)) 131s 131s __loop_range2 = range(len(ciffile[__pycitems[0]])) 131s for j in __loop_range2: 131s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 131s continue 131s 131s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 131s 131s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 131s continue 131s 131s 131s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 131s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 131s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 131s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 131s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 131s 131s 131s 131s 131s 131s 131s Target id: _cell.reciprocal_length_c 131s Target id: _model_site.cartn_xyz 131s Found explicit loop category alias: m for model_site 131s Target id: _atom_type.key 131s Target id: _atom_site.fract_xyz 131s Found explicit loop category alias: a for atom_site 131s Target id: _cell.reciprocal_length_a 131s Target id: _geom_contact.distance 131s Found explicit loop category alias: c for geom_contact 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_site 131s Target id: _atom_sites_cartn_transform.mat_12 131s Target id: _display_colour.rgb 131s Found explicit loop category alias: c for display_colour 131s Target id: _space_group_symop.seitz_matrix 131s Target id: _exptl_crystal.density_diffrn 131s Target id: atom_type 131s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 131s typelist = list() 131s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 131s print('names in cat = %s' % repr(__pyallitems)) 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('names in cat -> %s' % repr(__pycitems)) 131s if len(__pycitems)==0: 131s __pydummy = ciffile['_atom_site.label'] 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('After category creation, names in cat ->' + repr(__pycitems)) 131s 131s __loop_range1 = range(len(ciffile[__pycitems[0]])) 131s for __pi1 in __loop_range1: 131s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 131s if type not in typelist: 131s typelist = drel_runtime.aug_append(typelist,type) 131s 131s 131s 131s for type in copy(typelist): 131s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 131s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 131s 131s 131s 131s Target id: _diffrn_reflns.limit_max 131s Found explicit loop category alias: t for diffrn_reflns 131s Target id: _cell.metric_tensor 131s Found explicit loop category alias: c for cell 131s Target id: _atom_type_scat.dispersion_imag 131s Found explicit loop category alias: q for atom_type_scat 131s Target id: _diffrn_reflns_transf_matrix.tij 131s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 131s Target id: _model_site.fract_xyz 131s Found explicit loop category alias: m for model_site 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_site 131s Target id: _model_site.adp_eigen_system 131s Target id: _atom_type_scat.dispersion_real 131s Found explicit loop category alias: q for atom_type_scat 131s Target id: _atom_type.radius_contact 131s Target id: _atom_sites_cartn_transform.matrix 131s Target id: _cell.vector_c 131s Target id: _refln.phase_calc 131s Target id: _geom_hbond.angle_dha 131s Found explicit loop category alias: a for geom_hbond 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_site 131s Target id: geom_torsion 131s Syntax error at position 1410, line 51601 token =, value = 131s Surrounding text: .atom_site_label_1 = m1.label 131s .atom_site_label_2 *= m2.label 131s .atom_site_label_3 = m3.label 131s 131s Syntax error in method for geom_torsion; leaving as is 131s ("", 'SyntaxError()') 131s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 131s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 131s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 131s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 131s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 131s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 131s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 131s tok = call_errorfunc(self.errorfunc, errtoken, self) 131s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 131s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 131s r = errorfunc(token) 131s ^^^^^^^^^^^^^^^^ 131s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 131s raise SyntaxError 131s None 131s Target id: _cell.reciprocal_vector_a 131s Found explicit loop category alias: c for cell 131s Target id: _refine_diff.density_rms 131s Target id: _refln.f_squared_meas 131s Target id: _space_group_symop.rt 131s Target id: _cell.reciprocal_metric_tensor 131s Found explicit loop category alias: c for cell 131s Target id: _atom_site.site_symmetry_multiplicity 131s Found explicit loop category alias: a for atom_site 131s Target id: _atom_site.cartn_xyz 131s Found explicit loop category alias: a for atom_site 131s Target id: _atom_site.tensor_beta 131s Found explicit loop category alias: a for atom_site 131s Target id: _diffrn_orient_matrix.ubij 131s Found explicit loop category alias: o for diffrn_orient_matrix 131s Target id: _space_group.crystal_system 131s Target id: _cell.reciprocal_vector_c 131s Found explicit loop category alias: c for cell 131s Target id: _space_group_symop.t 131s Target id: _refln.f_squared_meas_su 131s Target id: _atom_sites_cartn_transform.mat_11 131s Target id: _atom_sites_cartn_transform.mat_21 131s Target id: _refine_ls.r_factor_all 131s Target id: _reflns.limit_min 131s Found explicit loop category alias: t for reflns 131s Target id: _refine_diff.density_max 131s Target id: _atom_sites_cartn_transform.mat_33 131s Target id: _diffrn_reflns.limit_min 131s Found explicit loop category alias: t for diffrn_reflns 131s Target id: _atom_sites_cartn_transform.mat_13 131s Target id: _space_group.multiplicity 131s Target id: _model_site.radius_bond 131s Found explicit loop category alias: m for model_site 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_type 131s Target id: _cell.atomic_mass 131s Target id: _refln.sin_theta_over_lambda 131s Found explicit loop category alias: r for refln 131s Target id: _atom_site_aniso.matrix_u 131s Found explicit loop category alias: a for atom_site_aniso 131s Target id: _refln.f_squared_calc 131s Target id: _diffrn_orient_refln.hkl 131s Found explicit loop category alias: a for diffrn_orient_refln 131s Target id: _atom_site_aniso.type_symbol 131s Target id: _cell.reciprocal_length_b 131s Target id: _atom_sites_fract_transform.matrix 131s Found explicit loop category alias: a for atom_sites_fract_transform 131s Target id: _geom_hbond.distance_da 131s Found explicit loop category alias: g for geom_hbond 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_site 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_site 131s Target id: _atom_sites_cartn_transform.mat_22 131s Target id: _exptl_crystal_face.hkl 131s Found explicit loop category alias: f for exptl_crystal_face 131s Target id: _cell.reciprocal_vector_b 131s Found explicit loop category alias: c for cell 131s Target id: _refln.d_spacing 131s Target id: model_site 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_type 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_type 131s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 131s atomlist = list() 131s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 131s print('names in cat = %s' % repr(__pyallitems)) 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('names in cat -> %s' % repr(__pycitems)) 131s if len(__pycitems)==0: 131s __pydummy = ciffile['_atom_site.label'] 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('After category creation, names in cat ->' + repr(__pycitems)) 131s 131s __loop_range1 = range(len(ciffile[__pycitems[0]])) 131s for __pi1 in __loop_range1: 131s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 131s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 131s 131s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 131s 131s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 131s 131s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 131s 131s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 131s 131s 131s molelist = list() 131s dmin = ciffile['_geom.bond_distance_min'] 131s m = 0 131s n = 0 131s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 131s if m1!=0: 131s continue 131s 131s m = drel_runtime.aug_add(m,1) 131s 131s n = drel_runtime.aug_add(n,1) 131s 131s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 131s 131s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 131s 131s while True: 131s connect = "no" 131s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 131s if m2!=m: 131s continue 131s 131s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 131s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 131s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 131s print('names in cat = %s' % repr(__pyallitems)) 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('names in cat -> %s' % repr(__pycitems)) 131s if len(__pycitems)==0: 131s __pydummy = ciffile['_space_group_symop.id'] 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('After category creation, names in cat ->' + repr(__pycitems)) 131s 131s __loop_range2 = range(len(ciffile[__pycitems[0]])) 131s for ns in __loop_range2: 131s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 131s bxyz,tran = Closest( axyz,a2,ciffile) 131s 131s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 131s 131s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 131s 131s 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 }"] 131s 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 }'] 131s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 131s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 131s def Symop (n,t,ciffile): 131s d = drel_runtime.drel_add(t,5) 131s 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])) 131s 131s 131s return Symop 131s 131s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 131s def SymKey (s,ciffile): 131s if s=='.': 131s n = 1 131s 131s else: 131s n = int( s[0]) 131s 131s SymKey = n 131s 131s 131s return SymKey 131s 131s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 131s def SymLat (s,ciffile): 131s if s[0]==' ': 131s v = StarList([5,5,5]) 131s 131s else: 131s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 131s 131s SymLat = numpy.subtract(v,5) 131s 131s 131s return SymLat 131s 131s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 131s def Closest (v,w,ciffile): 131s d = numpy.subtract(v,w) 131s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 131s 131s Closest = list( [drel_runtime.drel_add(v,t),t]) 131s 131s 131s return Closest 131s 131s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 131s def AtomType (s,ciffile): 131s m = len( s) 131s n = 1 131s 131s if m>1 and s[1] not in '0123456789': 131s n = 2 131s 131s 131s if m>2 and s[2] in '+-': 131s n = 3 131s 131s 131s if m>3 and s[3] in '+-': 131s n = 4 131s 131s 131s AtomType = s[0:n] 131s 131s 131s return AtomType 131s 131s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 131s def SeitzFromJones (j,ciffile): 131s joneschrs = "123456xyz/,+- " 131s 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') 131s 131s axis = 0 131s 131s sign = 1 131s 131s inum = 0 131s 131s for i in range(0,numpy.subtract(len( j),1)+1,1): 131s c = j[i] 131s if c not in joneschrs: 131s print( 'illegal char in symmetry xyz') 131s 131s 131s if c==' ': 131s continue 131s 131s 131s if c==',': 131s axis = drel_runtime.aug_add(axis,1) 131s inum = 0 131s 131s sign = 1 131s 131s 131s elif c=='+': 131s sign = drel_runtime.drel_dot(+1,1) 131s 131s elif c=='-': 131s sign = drel_runtime.drel_dot(-1,1) 131s 131s elif c=='x': 131s s[axis,0] = sign 131s 131s elif c=='y': 131s s[axis,1] = sign 131s 131s elif c=='z': 131s s[axis,2] = sign 131s 131s else: 131s if inum==0: 131s m = int( c) 131s 131s if inum==1 and c!='/': 131s print( 'illegal num in symmetry xyz') 131s 131s 131s if inum==2: 131s n = int( c) 131s if n==5: 131s print( 'illegal translation in symmetry xyz') 131s 131s 131s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 131s 131s sign = 1 131s 131s 131s 131s inum = drel_runtime.aug_add(inum,1) 131s 131s 131s 131s 131s 131s SeitzFromJones = s 131s 131s 131s return SeitzFromJones 131s 131s Set sub_subject to space_group_symop 131s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 131s def SymEquiv (c,x,ciffile): 131s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 131s 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)) 131s 131s 131s return SymEquiv 131s 131s _refln.F_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 131s All recursive calls will set allow_defaults to False 131s Recursion watch: call stack: ['_refln.F_calc'] 131s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 131s Executing function for _refln.f_calc: 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 131s Aliases for _refln.f_complex: [] 131s Executing function for _refln.f_complex: 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 131s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 131s Executing function for _refln.hkl: 131s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 131s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 131s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 131s Function passed variables 0 0 3 131s Function passed variables 0 1 1 131s Function passed variables 1 1 1 131s Adding _refln.hkl, found pre-existing names: ['_refln.index_k', '_refln.f_meas', '_refln.index_h', '_refln.index_l'] 131s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 131s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 131s 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']} 131s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 131s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 131s Executing function for _refln.form_factor_table: 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 131s 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'])] 131s Executing function for _refln.sin_theta_over_lambda: 131s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 131s Function passed variables array([0, 0, 3]) 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 131s Aliases for _cell.reciprocal_metric_tensor: [] 131s Executing function for _cell.reciprocal_metric_tensor: 131s 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'] 131s Aliases for _cell.reciprocal_vector_a: [] 131s Executing function for _cell.reciprocal_vector_a: 131s 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'] 131s Aliases for _cell.vector_b: [] 131s Executing function for _cell.vector_b: 131s 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'] 131s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 131s Executing function for _cell.orthogonal_matrix: 131s _cell.length_a: is_value False provide_value True value '11.520(12)' 131s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 131s Multiply 11.52 and 0.9998942911478927 131s 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'] 131s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 131s Executing function for _cell.reciprocal_angle_gamma: 131s _cell.angle_alpha: is_value False provide_value True value '90.00000' 131s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 131s Multiply 6.123233995736766e-17 and -0.014539825647274367 131s _cell.angle_gamma: is_value False provide_value True value '90.00000' 131s _cell.angle_alpha: is_value False provide_value True value '90.00000' 131s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 131s Multiply 1.0 and 0.9998942911478927 131s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 131s Multiply 11.518782234023725 and 1.0 131s _cell.length_a: is_value False provide_value True value '11.520(12)' 131s Multiply -1 and 11.52 131s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 131s Multiply -11.52 and 0.9998942911478927 131s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 131s Multiply -11.518782234023725 and -1.6081226496766364e-16 131s _cell.length_b: is_value False provide_value True value '11.210(11)' 131s _cell.angle_alpha: is_value False provide_value True value '90.00000' 131s Multiply 11.21 and 1.0 131s _cell.length_a: is_value False provide_value True value '11.520(12)' 131s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 131s Multiply 11.52 and -0.014539825647274367 131s _cell.length_b: is_value False provide_value True value '11.210(11)' 131s _cell.angle_alpha: is_value False provide_value True value '90.00000' 131s Multiply 11.21 and 6.123233995736766e-17 131s _cell.length_c: is_value False provide_value True value '4.920(5)' 131s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 131s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 131s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 131s 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'] 131s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 131s Executing function for _cell.vector_c: 131s _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]] 131s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 131s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 131s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 131s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 131s _cell.volume: is_value False provide_value True value '635.3' 131s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 131s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 131s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 131s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 131s 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'] 131s Aliases for _cell.reciprocal_vector_b: [] 131s Executing function for _cell.reciprocal_vector_b: 131s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 131s 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'] 131s Aliases for _cell.vector_a: [] 131s Executing function for _cell.vector_a: 131s _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]] 131s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 131s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 131s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 131s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 131s _cell.volume: is_value False provide_value True value '635.3' 131s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 131s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 131s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 131s 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'] 131s Aliases for _cell.reciprocal_vector_c: [] 131s Executing function for _cell.reciprocal_vector_c: 131s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 131s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 131s _cell.volume: is_value False provide_value True value '635.3' 131s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 131s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 131s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 131s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 131s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 131s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 131s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 131s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 131s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 131s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 131s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 131s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 131s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 131s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 131s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 131s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 131s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 131s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 131s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 131s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 131s Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 131s Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 131s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 131s Function passed variables array([0, 1, 1]) 131s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 131s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 131s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 131s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 131s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 131s Function passed variables array([1, 1, 1]) 131s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 131s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 131s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 131s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 131s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 131s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_k', '_refln.f_meas', '_refln.hkl', '_refln.index_h', '_refln.index_l'] 131s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 131s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 131s 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']} 131s Set _refln.sin_theta_over_lambda to derived value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 131s Function passed variables 0.3049091767668818 131s names in cat = {'_atom_type.key', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_imag_mo', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_real_mo', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_c', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.source', '_atom_type.element_symbol', '_atom_type.oxidation_number', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_real', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a2'} 131s names in cat -> ['_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real'] 131s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 131s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 131s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 131s Derivation of _diffrn_radiation.probe failed, None returned 131s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 131s Derivation of _refln.form_factor_table failed, None returned 131s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 131s Derivation of _refln.f_complex failed, None returned 131s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 131s All recursive calls will set allow_defaults to True 131s Recursion watch: call stack: ['_refln.F_calc'] 131s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 131s Executing function for _refln.f_calc: 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 131s Aliases for _refln.f_complex: [] 131s Executing function for _refln.f_complex: 131s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 131s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 131s Executing function for _refln.form_factor_table: 131s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 131s Function passed variables 0.3049091767668818 131s names in cat = {'_atom_type.key', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_imag_mo', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_real_mo', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_c', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.source', '_atom_type.element_symbol', '_atom_type.oxidation_number', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_real', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a2'} 131s names in cat -> ['_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real'] 131s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 131s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 131s Set _diffrn_radiation.probe to derived value 'x-ray' 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 131s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 131s Executing function for _atom_type_scat.cromer_mann_coeffs: 131s 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'] 131s Aliases for _atom_type_scat.cromer_mann_c: [] 131s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 131s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real'] 131s _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'] 131s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 131s 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']} 131s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 131s 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'] 131s Aliases for _atom_type_scat.cromer_mann_a1: [] 131s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 131s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c'] 131s _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'] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 131s 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']} 131s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 131s 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'] 131s Aliases for _atom_type_scat.cromer_mann_b1: [] 131s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 131s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c'] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 131s Turning [3.0485, 2.31, 0.493002] into string 131s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 131s 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']} 131s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 131s 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'] 131s Aliases for _atom_type_scat.cromer_mann_a2: [] 131s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 131s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1'] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 131s Turning [3.0485, 2.31, 0.493002] into string 131s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 131s 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']} 131s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 131s 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'] 131s Aliases for _atom_type_scat.cromer_mann_b2: [] 131s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 131s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b1'] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 131s Turning [3.0485, 2.31, 0.493002] into string 131s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 131s 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']} 131s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 131s 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'] 131s Aliases for _atom_type_scat.cromer_mann_a3: [] 131s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 131s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2'] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 131s Turning [3.0485, 2.31, 0.493002] into string 131s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 131s 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']} 131s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 131s 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'] 131s Aliases for _atom_type_scat.cromer_mann_b3: [] 131s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 131s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2'] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 131s Turning [3.0485, 2.31, 0.493002] into string 131s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 131s 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']} 131s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 131s 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'] 131s Aliases for _atom_type_scat.cromer_mann_a4: [] 131s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 131s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2'] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 131s Turning [3.0485, 2.31, 0.493002] into string 131s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 131s 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']} 131s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 131s 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'] 131s Aliases for _atom_type_scat.cromer_mann_b4: [] 131s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 131s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2'] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 131s Turning [3.0485, 2.31, 0.493002] into string 131s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 131s 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']} 131s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 131s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 131s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 131s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 131s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b4'] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 131s Turning [3.0485, 2.31, 0.493002] into string 131s _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]] 131s 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']} 131s 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]] 131s Multiply -1 and 13.2771 131s Multiply -13.2771 and 0.3049091767668818 131s Multiply -4.048309630851566 and 0.3049091767668818 131s Multiply 3.0485 and 0.2910189898159272 131s Multiply -1 and 5.7011 131s Multiply -5.7011 and 0.3049091767668818 131s Multiply -1.7383177076656697 and 0.3049091767668818 131s Multiply 2.2868 and 0.5885878879015392 131s Multiply -1 and 0.3239 131s Multiply -0.3239 and 0.3049091767668818 131s Multiply -0.09876008235479301 and 0.3049091767668818 131s Multiply 1.5463 and 0.9703360197013864 131s Multiply -1 and 32.9089 131s Multiply -32.9089 and 0.3049091767668818 131s Multiply -10.034225607303636 and 0.3049091767668818 131s Multiply 0.867 and 0.04690985632547547 131s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 131s _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]] 131s Multiply -1 and 20.8439 131s Multiply -20.8439 and 0.3049091767668818 131s Multiply -6.355496389611208 and 0.3049091767668818 131s Multiply 2.31 and 0.14401336487207397 131s Multiply -1 and 10.2075 131s Multiply -10.2075 and 0.3049091767668818 131s Multiply -3.1123604218479457 and 0.3049091767668818 131s Multiply 1.02 and 0.3871328922666994 131s Multiply -1 and 0.5687 131s Multiply -0.5687 and 0.3049091767668818 131s Multiply -0.17340184882732568 and 0.3049091767668818 131s Multiply 1.5886 and 0.9485015883890924 131s Multiply -1 and 51.6512 131s Multiply -51.6512 and 0.3049091767668818 131s Multiply -15.748924871021565 and 0.3049091767668818 131s Multiply 0.865 and 0.008213372031351644 131s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 131s _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]] 131s Multiply -1 and 10.5109 131s Multiply -10.5109 and 0.3049091767668818 131s Multiply -3.204869866079018 and 0.3049091767668818 131s Multiply 0.493002 and 0.3763656132000126 131s Multiply -1 and 26.1257 131s Multiply -26.1257 and 0.3049091767668818 131s Multiply -7.965965679458523 and 0.3049091767668818 131s Multiply 0.322912 and 0.08813407561264751 131s Multiply -1 and 3.14236 131s Multiply -3.14236 and 0.3049091767668818 131s Multiply -0.9581344007051786 and 0.3049091767668818 131s Multiply 0.140191 and 0.746661030437359 131s Multiply -1 and 57.7997 131s Multiply -57.7997 and 0.3049091767668818 131s Multiply -17.62365894437274 and 0.3049091767668818 131s Multiply 0.04081 and 0.004637335421289799 131s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s Function passed variables 0.11099266814183356 131s names in cat = {'_atom_type.key', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_imag_mo', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_real_mo', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_c', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.source', '_atom_type.element_symbol', '_atom_type.oxidation_number', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_real', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a2'} 131s names in cat -> ['_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_a2'] 131s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 131s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 131s _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]] 131s Multiply -1 and 13.2771 131s Multiply -13.2771 and 0.11099266814183356 131s Multiply -1.4736607541859386 and 0.11099266814183356 131s Multiply 3.0485 and 0.8491108472655889 131s Multiply -1 and 5.7011 131s Multiply -5.7011 and 0.11099266814183356 131s Multiply -0.6327803003434074 and 0.11099266814183356 131s Multiply 2.2868 and 0.9321756896230838 131s Multiply -1 and 0.3239 131s Multiply -0.3239 and 0.11099266814183356 131s Multiply -0.035950525211139894 and 0.11099266814183356 131s Multiply 1.5463 and 0.9960177057338953 131s Multiply -1 and 32.9089 131s Multiply -32.9089 and 0.11099266814183356 131s Multiply -3.652646616612787 and 0.11099266814183356 131s Multiply 0.867 and 0.6666987436723895 131s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 131s _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]] 131s Multiply -1 and 20.8439 131s Multiply -20.8439 and 0.11099266814183356 131s Multiply -2.3135200754815646 and 0.11099266814183356 131s Multiply 2.31 and 0.7735354603668174 131s Multiply -1 and 10.2075 131s Multiply -10.2075 and 0.11099266814183356 131s Multiply -1.132957660057766 and 0.11099266814183356 131s Multiply 1.02 and 0.8818352837078964 131s Multiply -1 and 0.5687 131s Multiply -0.5687 and 0.11099266814183356 131s Multiply -0.06312153037226075 and 0.11099266814183356 131s Multiply 1.5886 and 0.9930184579202513 131s Multiply -1 and 51.6512 131s Multiply -51.6512 and 0.11099266814183356 131s Multiply -5.732904500727474 and 0.11099266814183356 131s Multiply 0.865 and 0.5292415332474728 131s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 131s _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]] 131s Multiply -1 and 10.5109 131s Multiply -10.5109 and 0.11099266814183356 131s Multiply -1.1666328355719984 and 0.11099266814183356 131s Multiply 0.493002 and 0.8785454022227172 131s Multiply -1 and 26.1257 131s Multiply -26.1257 and 0.11099266814183356 131s Multiply -2.899761150073101 and 0.11099266814183356 131s Multiply 0.322912 and 0.7248052890535748 131s Multiply -1 and 3.14236 131s Multiply -3.14236 and 0.11099266814183356 131s Multiply -0.3487789206621721 and 0.11099266814183356 131s Multiply 0.140191 and 0.9620278265607721 131s Multiply -1 and 57.7997 131s Multiply -57.7997 and 0.11099266814183356 131s Multiply -6.415342920797538 and 0.11099266814183356 131s Multiply 0.04081 and 0.49063440175116685 131s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s Function passed variables 0.11971570659257973 131s names in cat = {'_atom_type.key', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_imag_mo', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_real_mo', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_c', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.source', '_atom_type.element_symbol', '_atom_type.oxidation_number', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.description', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_real', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_a2'} 131s names in cat -> ['_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_a2'] 131s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 131s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 131s _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]] 131s Multiply -1 and 13.2771 131s Multiply -13.2771 and 0.11971570659257973 131s Multiply -1.5894774080003404 and 0.11971570659257973 131s Multiply 3.0485 and 0.8267231443789187 131s Multiply -1 and 5.7011 131s Multiply -5.7011 and 0.11971570659257973 131s Multiply -0.6825112148549564 and 0.11971570659257973 131s Multiply 2.2868 and 0.9215416430914565 131s Multiply -1 and 0.3239 131s Multiply -0.3239 and 0.11971570659257973 131s Multiply -0.038775917365336574 and 0.11971570659257973 131s Multiply 1.5463 and 0.9953686714839597 131s Multiply -1 and 32.9089 131s Multiply -32.9089 and 0.11971570659257973 131s Multiply -3.9397122166845473 and 0.11971570659257973 131s Multiply 0.867 and 0.6239747152965283 131s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 131s _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]] 131s Multiply -1 and 20.8439 131s Multiply -20.8439 and 0.11971570659257973 131s Multiply -2.495342216645073 and 0.11971570659257973 131s Multiply 2.31 and 0.7417584286682923 131s Multiply -1 and 10.2075 131s Multiply -10.2075 and 0.11971570659257973 131s Multiply -1.2219980750437576 and 0.11971570659257973 131s Multiply 1.02 and 0.8639050923674326 131s Multiply -1 and 0.5687 131s Multiply -0.5687 and 0.11971570659257973 131s Multiply -0.06808232233920009 and 0.11971570659257973 131s Multiply 1.5886 and 0.9918826021322389 131s Multiply -1 and 51.6512 131s Multiply -51.6512 and 0.11971570659257973 131s Multiply -6.183459904354654 and 0.11971570659257973 131s Multiply 0.865 and 0.4769911834315143 131s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 131s _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]] 131s Multiply -1 and 10.5109 131s Multiply -10.5109 and 0.11971570659257973 131s Multiply -1.258319820423946 and 0.11971570659257973 131s Multiply 0.493002 and 0.8601567435315477 131s Multiply -1 and 26.1257 131s Multiply -26.1257 and 0.11971570659257973 131s Multiply -3.12765663572576 and 0.11971570659257973 131s Multiply 0.322912 and 0.6876814038335245 131s Multiply -1 and 3.14236 131s Multiply -3.14236 and 0.11971570659257973 131s Multiply -0.3761898477682588 and 0.11971570659257973 131s Multiply 0.140191 and 0.9559632257698577 131s Multiply -1 and 57.7997 131s Multiply -57.7997 and 0.11971570659257973 131s Multiply -6.919531926339131 and 0.11971570659257973 131s Multiply 0.04081 and 0.43675772011205416 131s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_k', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.index_h', '_refln.index_l'] 131s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 131s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 131s 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']} 131s Set _refln.form_factor_table to derived value [{'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505}, {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182}, {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061}] 131s Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505} 131s names in cat = {'_atom_site.type_symbol', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site.fract_z', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.label_component_3', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.label_component_0', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label_component_2', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site.description', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.adp_type', '_atom_site.calc_flag', '_atom_site.Cartn_x', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11'} 131s names in cat -> ['_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site.fract_z', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.label', '_atom_site.adp_type'] 131s _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)'] 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 131s 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'])] 131s Executing function for _atom_site.site_symmetry_multiplicity: 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 131s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 131s Executing function for _atom_site.fract_xyz: 131s _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)'] 131s _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)'] 131s _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)'] 131s Function passed variables 0.5505 0.6374 0.1605 131s Function passed variables 0.4009 0.5162 0.229 131s Function passed variables 0.2501 0.5707 0.6014 131s Function passed variables 0.417 0.693 0.4954 131s Function passed variables 0.3145 0.6704 0.6425 131s Function passed variables 0.2789 0.7488 0.8378 131s Function passed variables 0.3417 0.8529 0.8859 131s Function passed variables 0.4445 0.8778 0.7425 131s Function passed variables 0.4797 0.7975 0.5487 131s Function passed variables 0.4549 0.6092 0.2873 131s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 131s _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)'] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s 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']} 131s 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]] 131s Function passed variables [0.5505, 0.6374, 0.1605] 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.operation_xyz'] 131s _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'] 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 131s Aliases for _space_group_symop.r: [] 131s Executing function for _space_group_symop.r: 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 131s Aliases for _space_group_symop.seitz_matrix: [] 131s Executing function for _space_group_symop.seitz_matrix: 131s _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'] 131s Function passed variables '+x,+y,+z' 131s Multiply 1 and 1 131s Multiply 1 and 1 131s Multiply 1 and 1 131s Function passed variables '1/2-x,1/2+y,-z' 131s Multiply 1 and 1 131s Multiply -1 and 1 131s Multiply 1 and 1 131s Multiply 1 and 1 131s Multiply -1 and 1 131s Function passed variables '-x,-y,-z' 131s Multiply -1 and 1 131s Multiply -1 and 1 131s Multiply -1 and 1 131s Function passed variables '1/2+x,1/2-y,+z' 131s Multiply 1 and 1 131s Multiply 1 and 1 131s Multiply 1 and 1 131s Multiply -1 and 1 131s Multiply 1 and 1 131s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 131s _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'] 131s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 131s 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']} 131s 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]]] 131s 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]] 131s 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]] 131s 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]] 131s 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]] 131s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 131s _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]]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s 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']} 131s 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]]] 131s 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] 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 131s Aliases for _space_group_symop.t: [] 131s Executing function for _space_group_symop.t: 131s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 131s Function passed variables array([[1., 0., 0., 0.], 131s [0., 1., 0., 0.], 131s [0., 0., 1., 0.], 131s [0., 0., 0., 1.]]) 131s Function passed variables array([[-1. , 0. , 0. , 0.5], 131s [ 0. , 1. , 0. , 0.5], 131s [ 0. , 0. , -1. , 0. ], 131s [ 0. , 0. , 0. , 1. ]]) 131s Function passed variables array([[-1., 0., 0., 0.], 131s [ 0., -1., 0., 0.], 131s [ 0., 0., -1., 0.], 131s [ 0., 0., 0., 1.]]) 131s Function passed variables array([[ 1. , 0. , 0. , 0.5], 131s [ 0. , -1. , 0. , 0.5], 131s [ 0. , 0. , 1. , 0. ], 131s [ 0. , 0. , 0. , 1. ]]) 131s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 131s _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]]] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s 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']} 131s 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]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 131s Aliases for _space_group.multiplicity: [] 131s Executing function for _space_group.multiplicity: 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Set _space_group.multiplicity to derived value 4 131s Function passed variables [0.4009, 0.5162, 0.229] 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group.multiplicity: is_value True provide_value True value 4 131s Function passed variables [0.2501, 0.5707, 0.6014] 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group.multiplicity: is_value True provide_value True value 4 131s Function passed variables [0.417, 0.693, 0.4954] 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group.multiplicity: is_value True provide_value True value 4 131s Function passed variables [0.3145, 0.6704, 0.6425] 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group.multiplicity: is_value True provide_value True value 4 131s Function passed variables [0.2789, 0.7488, 0.8378] 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group.multiplicity: is_value True provide_value True value 4 131s Function passed variables [0.3417, 0.8529, 0.8859] 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group.multiplicity: is_value True provide_value True value 4 131s Function passed variables [0.4445, 0.8778, 0.7425] 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group.multiplicity: is_value True provide_value True value 4 131s Function passed variables [0.4797, 0.7975, 0.5487] 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group.multiplicity: is_value True provide_value True value 4 131s Function passed variables [0.4549, 0.6092, 0.2873] 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s _space_group.multiplicity: is_value True provide_value True value 4 131s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 131s _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)'] 131s _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] 131s 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']} 131s 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] 131s _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'] 131s Multiply 4.0 and 1.0 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 131s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 131s Executing function for _atom_site.type_symbol: 131s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s Function passed variables 'o1' 131s Function passed variables 'o2' 131s Function passed variables 'o3' 131s Function passed variables 'c1' 131s Function passed variables 'c2' 131s Function passed variables 'c3' 131s Function passed variables 'c4' 131s Function passed variables 'c5' 131s Function passed variables 'c6' 131s Function passed variables 'c7' 131s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.site_symmetry_multiplicity', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 131s _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)'] 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s 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']} 131s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 131s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 131s _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'] 131s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 131s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 131s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 131s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 131s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 131s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 131s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 131s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 131s _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]] 131s 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]] 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 131s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 131s Executing function for _atom_type_scat.dispersion: 131s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 131s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 131s Function passed variables 0.047 0.032 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 131s Aliases for _reflns.apply_dispersion_to_fcalc: [] 131s **Tried pullbacks, obtained for reflns {} 131s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 131s Function passed variables 0.017 0.009 131s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 131s Function passed variables 0.0 0.0 131s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 131s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b4'] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 131s Turning [3.0485, 2.31, 0.493002] into string 131s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 131s 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']} 131s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 131s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 131s _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'] 131s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 131s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 131s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 131s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 131s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 131s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 131s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 131s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 131s _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]] 131s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 131s 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)] 131s Multiply 4.0 and (4.072055605205534+0.032j) 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 131s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 131s Executing function for _atom_site.tensor_beta: 131s _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)'] 131s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 131s Function passed variables 'o1' 'uani' 0.035 None 131s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 131s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 131s _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)'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 131s Aliases for _atom_site_aniso.matrix_u: [] 131s Executing function for _atom_site_aniso.matrix_u: 131s _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)'] 131s _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)'] 131s _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)'] 131s _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)'] 131s _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)'] 131s _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)'] 131s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 131s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 131s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 131s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 131s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 131s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 131s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 131s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 131s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 131s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 131s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_11', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_22', '_atom_site_aniso.u_23', '_atom_site_aniso.u_33', '_atom_site_aniso.label'] 131s _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)'] 131s _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]]] 131s 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']} 131s 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]]] 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 131s Aliases for _cell.convert_uij_to_betaij: [] 131s Executing function for _cell.convert_uij_to_betaij: 131s Multiply 1.4142 and 3.141592653589793 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 131s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 131s Executing function for _cell.reciprocal_length_a: 131s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 131s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 131s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 131s Executing function for _cell.reciprocal_length_b: 131s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 131s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 131s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 131s Executing function for _cell.reciprocal_length_c: 131s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 131s Set _cell.reciprocal_length_c to derived value 0.20327278451125455 131s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 131s [0. , 0.08920574, 0. ], 131s [0. , 0. , 0.20327278]]) 131s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 131s [0. , 0.39632687, 0. ], 131s [0. , 0. , 0.90310853]]) 131s Multiply matrix([[0.3857026 , 0. , 0. ], 131s [0. , 0.39632687, 0. ], 131s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 131s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 131s [-0.00317061, 0.01307879, -0.00277429], 131s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 131s [0. , 0.39632687, 0. ], 131s [0. , 0. , 0.90310853]]) 131s Function passed variables 'o2' 'uiso' 0.033 None 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 131s Aliases for _cell.convert_uiso_to_uij: [] 131s Executing function for _cell.convert_uiso_to_uij: 131s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 131s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 131s Executing function for _cell.reciprocal_angle_beta: 131s _cell.angle_alpha: is_value False provide_value True value '90.00000' 131s _cell.angle_gamma: is_value False provide_value True value '90.00000' 131s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 131s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 131s _cell.angle_alpha: is_value False provide_value True value '90.00000' 131s _cell.angle_gamma: is_value False provide_value True value '90.00000' 131s Multiply 1.0 and 1.0 131s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 131s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 131s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 131s Executing function for _cell.reciprocal_angle_alpha: 131s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 131s _cell.angle_gamma: is_value False provide_value True value '90.00000' 131s Multiply -0.014539825647274367 and 6.123233995736766e-17 131s _cell.angle_alpha: is_value False provide_value True value '90.00000' 131s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 131s _cell.angle_gamma: is_value False provide_value True value '90.00000' 131s Multiply 0.9998942911478927 and 1.0 131s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 131s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 131s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 131s 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]] 131s 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]] 131s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 131s Multiply array([[0.3857026 , 0. , 0. ], 131s [0. , 0.39632687, 0. ], 131s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 131s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 131s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 131s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 131s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 131s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 131s [0. , 0.39632687, 0. ], 131s [0. , 0. , 0.90310853]]) 131s Function passed variables 'o3' 'uani' 0.043 None 131s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 131s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U'] 131s _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)'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _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]]] 131s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 131s Multiply array([[0.3857026 , 0. , 0. ], 131s [0. , 0.39632687, 0. ], 131s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 131s [-0.003, 0.033, -0.007], 131s [ 0.018, -0.007, 0.064]]) 131s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 131s [-0.00118898, 0.01307879, -0.00277429], 131s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 131s [0. , 0.39632687, 0. ], 131s [0. , 0. , 0.90310853]]) 131s Function passed variables 'c1' 'uani' 0.029 None 131s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 131s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U'] 131s _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)'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _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]]] 131s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 131s Multiply array([[0.3857026 , 0. , 0. ], 131s [0. , 0.39632687, 0. ], 131s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 131s [ 0. , 0.036, -0.004], 131s [ 0.005, -0.004, 0.023]]) 131s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 131s [ 0. , 0.01426777, -0.00158531], 131s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 131s [0. , 0.39632687, 0. ], 131s [0. , 0. , 0.90310853]]) 131s Function passed variables 'c2' 'uani' 0.031 None 131s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 131s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U'] 131s _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)'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _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]]] 131s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 131s Multiply array([[0.3857026 , 0. , 0. ], 131s [0. , 0.39632687, 0. ], 131s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 131s [ 0.003, 0.032, -0.007], 131s [ 0.003, -0.007, 0.035]]) 131s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 131s [ 0.00118898, 0.01268246, -0.00277429], 131s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 131s [0. , 0.39632687, 0. ], 131s [0. , 0. , 0.90310853]]) 131s Function passed variables 'c3' 'uani' 0.04 None 131s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 131s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U'] 131s _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)'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _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]]] 131s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 131s Multiply array([[0.3857026 , 0. , 0. ], 131s [0. , 0.39632687, 0. ], 131s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 131s [ 0.011, 0.041, -0.01 ], 131s [ 0.003, -0.01 , 0.035]]) 131s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 131s [ 0.0043596 , 0.0162494 , -0.00396327], 131s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 131s [0. , 0.39632687, 0. ], 131s [0. , 0. , 0.90310853]]) 131s Function passed variables 'c4' 'uani' 0.045 None 131s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 131s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U'] 131s _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)'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _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]]] 131s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 131s Multiply array([[0.3857026 , 0. , 0. ], 131s [0. , 0.39632687, 0. ], 131s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 131s [ 0.014, 0.034, -0.01 ], 131s [-0.006, -0.01 , 0.045]]) 131s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 131s [ 0.00554858, 0.01347511, -0.00396327], 131s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 131s [0. , 0.39632687, 0. ], 131s [0. , 0. , 0.90310853]]) 131s Function passed variables 'c5' 'uani' 0.045 None 131s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 131s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U'] 131s _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)'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _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]]] 131s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 131s Multiply array([[0.3857026 , 0. , 0. ], 131s [0. , 0.39632687, 0. ], 131s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 131s [ 0.011, 0.042, -0.01 ], 131s [-0.002, -0.01 , 0.035]]) 131s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 131s [ 0.0043596 , 0.01664573, -0.00396327], 131s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 131s [0. , 0.39632687, 0. ], 131s [0. , 0. , 0.90310853]]) 131s Function passed variables 'c6' 'uani' 0.038 None 131s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 131s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U'] 131s _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)'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _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]]] 131s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 131s Multiply array([[0.3857026 , 0. , 0. ], 131s [0. , 0.39632687, 0. ], 131s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 131s [ 0.003, 0.026, -0.005], 131s [-0.002, -0.005, 0.044]]) 131s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 131s [ 0.00118898, 0.0103045 , -0.00198163], 131s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 131s [0. , 0.39632687, 0. ], 131s [0. , 0. , 0.90310853]]) 131s Function passed variables 'c7' 'uani' 0.029 None 131s names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_22_su'} 131s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U'] 131s _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)'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 131s _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]]] 131s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 131s Multiply array([[0.3857026 , 0. , 0. ], 131s [0. , 0.39632687, 0. ], 131s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 131s [ 0.005, 0.028, -0.002], 131s [ 0.006, -0.002, 0.031]]) 131s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 131s [ 0.00198163, 0.01109715, -0.00079265], 131s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 131s [0. , 0.39632687, 0. ], 131s [0. , 0. , 0.90310853]]) 131s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.site_symmetry_multiplicity', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 131s _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)'] 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s 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']} 131s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 131s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 131s Aliases for _space_group_symop.rt: [] 131s Executing function for _space_group_symop.rt: 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Function passed variables array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s Function passed variables array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s Function passed variables array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s Function passed variables array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.t'] 131s _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]]] 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s 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']} 131s 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]]] 131s 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]] 131s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 131s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 131s Multiply 6.283185307179586 and 0.48150000000000004 131s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 131s [-0.00122291, 0.00518347, -0.00250548], 131s [ 0.00592163, -0.00250548, 0.03507102]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 131s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 131s Multiply 6.283185307179586 and -0.48150000000000004 131s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 131s [-0.00122291, 0.00518347, -0.00250548], 131s [ 0.00592163, -0.00250548, 0.03507102]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 131s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 131s Multiply 6.283185307179586 and -0.48150000000000004 131s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 131s [-0.00122291, 0.00518347, -0.00250548], 131s [ 0.00592163, -0.00250548, 0.03507102]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 131s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 131s Multiply 6.283185307179586 and 0.48150000000000004 131s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 131s _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] 131s _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'] 131s Multiply 4.0 and 1.0 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 131s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 131s _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'] 131s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 131s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 131s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 131s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 131s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 131s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 131s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 131s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 131s _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]] 131s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 131s 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)] 131s Multiply 4.0 and (4.072055605205534+0.032j) 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 131s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 131s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 131s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 131s Multiply 6.283185307179586 and 0.687 131s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 131s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 131s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 131s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 131s Multiply 6.283185307179586 and -0.687 131s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 131s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 131s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 131s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 131s Multiply 6.283185307179586 and -0.687 131s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 131s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 131s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 131s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 131s Multiply 6.283185307179586 and 0.687 131s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 131s _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] 131s _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'] 131s Multiply 4.0 and 1.0 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 131s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 131s _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'] 131s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 131s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 131s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 131s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 131s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 131s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 131s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 131s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 131s _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]] 131s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 131s 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)] 131s Multiply 4.0 and (4.072055605205534+0.032j) 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 131s [-0.00045859, 0.00518347, -0.00250548], 131s [ 0.00626996, -0.00250548, 0.05219872]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 131s Multiply (16.288222420822137+0.128j) and 0.625134479785285 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 131s Multiply 6.283185307179586 and 1.8042000000000002 131s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 131s [-0.00045859, 0.00518347, -0.00250548], 131s [ 0.00626996, -0.00250548, 0.05219872]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 131s Multiply (16.288222420822137+0.128j) and 0.625134479785285 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 131s Multiply 6.283185307179586 and -1.8042000000000002 131s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 131s [-0.00045859, 0.00518347, -0.00250548], 131s [ 0.00626996, -0.00250548, 0.05219872]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 131s Multiply (16.288222420822137+0.128j) and 0.625134479785285 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 131s Multiply 6.283185307179586 and -1.8042000000000002 131s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 131s [-0.00045859, 0.00518347, -0.00250548], 131s [ 0.00626996, -0.00250548, 0.05219872]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 131s Multiply (16.288222420822137+0.128j) and 0.625134479785285 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 131s Multiply 6.283185307179586 and 1.8042000000000002 131s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 131s _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] 131s _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'] 131s Multiply 4.0 and 1.0 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 131s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 131s _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'] 131s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 131s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 131s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 131s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 131s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 131s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 131s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 131s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 131s _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]] 131s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 131s 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)] 131s Multiply 4.0 and (2.4740406130885555+0.009j) 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 131s [ 0. , 0.0056547 , -0.0014317 ], 131s [ 0.00174166, -0.0014317 , 0.01875892]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 131s Multiply 6.283185307179586 and 1.4862 131s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 131s [ 0. , 0.0056547 , -0.0014317 ], 131s [ 0.00174166, -0.0014317 , 0.01875892]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 131s Multiply 6.283185307179586 and -1.4862 131s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 131s [ 0. , 0.0056547 , -0.0014317 ], 131s [ 0.00174166, -0.0014317 , 0.01875892]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 131s Multiply 6.283185307179586 and -1.4862 131s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 131s [ 0. , 0.0056547 , -0.0014317 ], 131s [ 0.00174166, -0.0014317 , 0.01875892]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 131s Multiply 6.283185307179586 and 1.4862 131s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 131s _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] 131s _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'] 131s Multiply 4.0 and 1.0 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 131s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 131s _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'] 131s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 131s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 131s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 131s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 131s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 131s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 131s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 131s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 131s _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]] 131s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 131s 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)] 131s Multiply 4.0 and (2.4740406130885555+0.009j) 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 131s [ 0.00045859, 0.0050264 , -0.00250548], 131s [ 0.00104499, -0.00250548, 0.02854618]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 131s Multiply 6.283185307179586 and 1.9274999999999998 131s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 131s [ 0.00045859, 0.0050264 , -0.00250548], 131s [ 0.00104499, -0.00250548, 0.02854618]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 131s Multiply 6.283185307179586 and -1.9274999999999998 131s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 131s [ 0.00045859, 0.0050264 , -0.00250548], 131s [ 0.00104499, -0.00250548, 0.02854618]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 131s Multiply 6.283185307179586 and -1.9274999999999998 131s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 131s [ 0.00045859, 0.0050264 , -0.00250548], 131s [ 0.00104499, -0.00250548, 0.02854618]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 131s Multiply 6.283185307179586 and 1.9274999999999998 131s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 131s _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] 131s _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'] 131s Multiply 4.0 and 1.0 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 131s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 131s _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'] 131s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 131s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 131s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 131s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 131s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 131s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 131s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 131s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 131s _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]] 131s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 131s 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)] 131s Multiply 4.0 and (2.4740406130885555+0.009j) 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 131s [ 0.00168151, 0.00644007, -0.00357926], 131s [ 0.00104499, -0.00357926, 0.02854618]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 131s Multiply 6.283185307179586 and 2.5134 131s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 131s [ 0.00168151, 0.00644007, -0.00357926], 131s [ 0.00104499, -0.00357926, 0.02854618]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 131s Multiply 6.283185307179586 and -2.5134 131s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 131s [ 0.00168151, 0.00644007, -0.00357926], 131s [ 0.00104499, -0.00357926, 0.02854618]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 131s Multiply 6.283185307179586 and -2.5134 131s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 131s [ 0.00168151, 0.00644007, -0.00357926], 131s [ 0.00104499, -0.00357926, 0.02854618]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 131s Multiply 6.283185307179586 and 2.5134 131s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 131s _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] 131s _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'] 131s Multiply 4.0 and 1.0 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 131s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 131s _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'] 131s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 131s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 131s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 131s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 131s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 131s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 131s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 131s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 131s _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]] 131s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 131s 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)] 131s Multiply 4.0 and (2.4740406130885555+0.009j) 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 131s [ 0.0021401 , 0.00534055, -0.00357926], 131s [-0.00208999, -0.00357926, 0.03670223]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 131s _space_group_symop.t: is_value False 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-0.11010668]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 131s Multiply 6.283185307179586 and -2.6577 131s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 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-0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 131s [ 0.0021401 , 0.00534055, -0.00357926], 131s [-0.00208999, -0.00357926, 0.03670223]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 131s Multiply 6.283185307179586 and 2.6577 131s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 131s _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] 131s _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'] 131s Multiply 4.0 and 1.0 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 131s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 131s _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'] 131s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 131s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 131s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 131s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 131s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 131s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 131s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 131s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 131s _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]] 131s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 131s 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)] 131s Multiply 4.0 and (2.4740406130885555+0.009j) 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 131s [ 0.00168151, 0.00659715, -0.00357926], 131s [-0.00069666, -0.00357926, 0.02854618]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 131s Multiply 6.283185307179586 and 2.2275 131s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 131s [ 0.00168151, 0.00659715, -0.00357926], 131s [-0.00069666, -0.00357926, 0.02854618]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 131s Multiply 6.283185307179586 and -2.2275 131s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 131s [ 0.00168151, 0.00659715, -0.00357926], 131s [-0.00069666, -0.00357926, 0.02854618]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 131s Multiply 6.283185307179586 and -2.2275 131s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 131s [ 0.00168151, 0.00659715, -0.00357926], 131s [-0.00069666, -0.00357926, 0.02854618]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 131s Multiply 6.283185307179586 and 2.2275 131s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 131s _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] 131s _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'] 131s Multiply 4.0 and 1.0 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 131s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 131s _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'] 131s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 131s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 131s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 131s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 131s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 131s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 131s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 131s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 131s _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]] 131s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 131s 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)] 131s Multiply 4.0 and (2.4740406130885555+0.009j) 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 131s [ 0.00045859, 0.00408395, -0.00178963], 131s [-0.00069666, -0.00178963, 0.03588662]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 131s Multiply 6.283185307179586 and 1.6461 131s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 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[0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 131s [ 0.00045859, 0.00408395, -0.00178963], 131s [-0.00069666, -0.00178963, 0.03588662]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 131s Multiply 6.283185307179586 and -1.6461 131s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 131s [ 0.00045859, 0.00408395, -0.00178963], 131s [-0.00069666, -0.00178963, 0.03588662]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 131s Multiply 6.283185307179586 and -1.6461 131s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 131s [ 0.00045859, 0.00408395, -0.00178963], 131s [-0.00069666, -0.00178963, 0.03588662]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 131s Multiply 6.283185307179586 and 1.6461 131s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 131s _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] 131s _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'] 131s Multiply 4.0 and 1.0 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 131s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 131s _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'] 131s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 131s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 131s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 131s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 131s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 131s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 131s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 131s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 131s _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]] 131s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 131s 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)] 131s Multiply 4.0 and (2.4740406130885555+0.009j) 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 131s [ 0.00076432, 0.0043981 , -0.00071585], 131s [ 0.00208999, -0.00071585, 0.02528376]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 131s Multiply 6.283185307179586 and 0.8619 131s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 131s [ 0.00076432, 0.0043981 , -0.00071585], 131s [ 0.00208999, -0.00071585, 0.02528376]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 131s Multiply 6.283185307179586 and -0.8619 131s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 131s [ 0.00076432, 0.0043981 , -0.00071585], 131s [ 0.00208999, -0.00071585, 0.02528376]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 131s Multiply 6.283185307179586 and -0.8619 131s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 131s Multiply -1 and array([0, 0, 3]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 131s [ 0.00076432, 0.0043981 , -0.00071585], 131s [ 0.00208999, -0.00071585, 0.02528376]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 131s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 131s Multiply 6.283185307179586 and 0.8619 131s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 131s _space_group.multiplicity: is_value True provide_value True value 4 131s Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} 131s names in cat = {'_atom_site.type_symbol', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site.fract_z', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.label_component_3', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.label_component_0', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label_component_2', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site.description', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.adp_type', '_atom_site.calc_flag', '_atom_site.Cartn_x', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11'} 131s names in cat -> ['_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site_aniso.U_33', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.matrix_U'] 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _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] 131s _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'] 131s Multiply 4.0 and 1.0 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 131s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 131s _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'] 131s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 131s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 131s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 131s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 131s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 131s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 131s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 131s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 131s _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]] 131s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 131s 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)] 131s Multiply 4.0 and (7.136183774059499+0.032j) 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 131s [-0.00122291, 0.00518347, -0.00250548], 131s [ 0.00592163, -0.00250548, 0.03507102]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 131s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 131s Multiply 6.283185307179586 and 0.7978999999999999 131s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 131s [-0.00122291, 0.00518347, -0.00250548], 131s [ 0.00592163, -0.00250548, 0.03507102]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 131s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 131s Multiply 6.283185307179586 and 0.9769 131s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 131s [-0.00122291, 0.00518347, -0.00250548], 131s [ 0.00592163, -0.00250548, 0.03507102]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 131s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 131s Multiply 6.283185307179586 and -0.7978999999999999 131s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 131s [-0.00122291, 0.00518347, -0.00250548], 131s [ 0.00592163, -0.00250548, 0.03507102]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 131s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 131s Multiply 6.283185307179586 and 0.023100000000000037 131s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 131s _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] 131s _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'] 131s Multiply 4.0 and 1.0 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 131s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 131s _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'] 131s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 131s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 131s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 131s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 131s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 131s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 131s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 131s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 131s _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]] 131s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 131s 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)] 131s Multiply 4.0 and (7.136183774059499+0.032j) 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 131s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 131s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 131s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 131s Multiply 6.283185307179586 and 0.7452 131s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 131s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 131s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 131s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 131s Multiply 6.283185307179586 and 0.7872 131s Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 131s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 131s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 131s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 131s Multiply 6.283185307179586 and -0.7452 131s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 131s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 131s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 131s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 131s Multiply 6.283185307179586 and 0.21280000000000002 131s Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 131s _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] 131s _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'] 131s Multiply 4.0 and 1.0 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 131s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 131s _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'] 131s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 131s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 131s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 131s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 131s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 131s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 131s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 131s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 131s _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]] 131s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 131s 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)] 131s Multiply 4.0 and (7.136183774059499+0.032j) 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 131s [-0.00045859, 0.00518347, -0.00250548], 131s [ 0.00626996, -0.00250548, 0.05219872]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 131s Multiply (28.544735096237996+0.128j) and 0.9489765141100169 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 131s Multiply 6.283185307179586 and 1.1721 131s Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074+0.8825868042612528j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 131s [-0.00045859, 0.00518347, -0.00250548], 131s [ 0.00626996, -0.00250548, 0.05219872]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 131s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 131s Multiply 6.283185307179586 and 0.46929999999999994 131s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 131s [-0.00045859, 0.00518347, -0.00250548], 131s [ 0.00626996, -0.00250548, 0.05219872]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 131s Multiply (28.544735096237996+0.128j) and 0.9489765141100169 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 131s Multiply 6.283185307179586 and -1.1721 131s Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074-0.8825868042612528j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 131s [-0.00045859, 0.00518347, -0.00250548], 131s [ 0.00626996, -0.00250548, 0.05219872]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 131s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 131s Multiply 6.283185307179586 and 0.5307000000000001 131s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 131s _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] 131s _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'] 131s Multiply 4.0 and 1.0 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 131s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 131s _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'] 131s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 131s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 131s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 131s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 131s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 131s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 131s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 131s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 131s _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]] 131s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 131s 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)] 131s Multiply 4.0 and (4.954241951340578+0.009j) 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 131s [ 0. , 0.0056547 , -0.0014317 ], 131s [ 0.00174166, -0.0014317 , 0.01875892]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 131s Multiply 6.283185307179586 and 1.1884 131s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 131s [ 0. , 0.0056547 , -0.0014317 ], 131s [ 0.00174166, -0.0014317 , 0.01875892]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 131s Multiply 6.283185307179586 and 0.6976 131s Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 131s [ 0. , 0.0056547 , -0.0014317 ], 131s [ 0.00174166, -0.0014317 , 0.01875892]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 131s Multiply 6.283185307179586 and -1.1884 131s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 131s [ 0. , 0.0056547 , -0.0014317 ], 131s [ 0.00174166, -0.0014317 , 0.01875892]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 131s Multiply 6.283185307179586 and 0.30240000000000006 131s Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 131s _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] 131s _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'] 131s Multiply 4.0 and 1.0 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 131s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 131s _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'] 131s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 131s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 131s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 131s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 131s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 131s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 131s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 131s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 131s _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]] 131s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 131s 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)] 131s Multiply 4.0 and (4.954241951340578+0.009j) 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 131s [ 0.00045859, 0.0050264 , -0.00250548], 131s [ 0.00104499, -0.00250548, 0.02854618]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 131s Multiply 6.283185307179586 and 1.3129 131s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 131s [ 0.00045859, 0.0050264 , -0.00250548], 131s [ 0.00104499, -0.00250548, 0.02854618]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 131s Multiply 6.283185307179586 and 0.5278999999999999 131s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 131s [ 0.00045859, 0.0050264 , -0.00250548], 131s [ 0.00104499, -0.00250548, 0.02854618]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 131s Multiply 6.283185307179586 and -1.3129 131s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 131s [ 0.00045859, 0.0050264 , -0.00250548], 131s [ 0.00104499, -0.00250548, 0.02854618]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 131s Multiply 6.283185307179586 and 0.47209999999999996 131s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 131s _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] 131s _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'] 131s Multiply 4.0 and 1.0 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 131s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 131s _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'] 131s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 131s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 131s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 131s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 131s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 131s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 131s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 131s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 131s _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]] 131s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 131s 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)] 131s Multiply 4.0 and (4.954241951340578+0.009j) 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 131s [ 0.00168151, 0.00644007, -0.00357926], 131s [ 0.00104499, -0.00357926, 0.02854618]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.9725558981384091 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 131s Multiply 6.283185307179586 and 1.5866 131s Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806-0.5176686697937444j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 131s [ 0.00168151, 0.00644007, -0.00357926], 131s [ 0.00104499, -0.00357926, 0.02854618]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.958730971732089 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 131s Multiply 6.283185307179586 and 0.41100000000000014 131s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 131s [ 0.00168151, 0.00644007, -0.00357926], 131s [ 0.00104499, -0.00357926, 0.02854618]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.9725558981384091 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 131s Multiply 6.283185307179586 and -1.5866 131s Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806+0.5176686697937444j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 131s [ 0.00168151, 0.00644007, -0.00357926], 131s [ 0.00104499, -0.00357926, 0.02854618]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.958730971732089 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 131s Multiply 6.283185307179586 and 0.589 131s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 131s _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] 131s _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'] 131s Multiply 4.0 and 1.0 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 131s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 131s _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'] 131s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 131s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 131s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 131s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 131s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 131s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 131s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 131s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 131s _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]] 131s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 131s 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)] 131s Multiply 4.0 and (4.954241951340578+0.009j) 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 131s [ 0.0021401 , 0.00534055, -0.00357926], 131s [-0.00208999, -0.00357926, 0.03670223]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 131s Multiply 6.283185307179586 and 1.7388 131s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 131s [ 0.0021401 , 0.00534055, -0.00357926], 131s [-0.00208999, -0.00357926, 0.03670223]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 131s Multiply 6.283185307179586 and 0.46699999999999997 131s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 131s [ 0.0021401 , 0.00534055, -0.00357926], 131s [-0.00208999, -0.00357926, 0.03670223]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 131s Multiply 6.283185307179586 and -1.7388 131s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 131s [ 0.0021401 , 0.00534055, -0.00357926], 131s [-0.00208999, -0.00357926, 0.03670223]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 131s Multiply 6.283185307179586 and 0.533 131s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 131s _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] 131s _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'] 131s Multiply 4.0 and 1.0 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 131s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 131s _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'] 131s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 131s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 131s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 131s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 131s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 131s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 131s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 131s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 131s _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]] 131s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 131s 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)] 131s Multiply 4.0 and (4.954241951340578+0.009j) 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 131s [ 0.00168151, 0.00659715, -0.00357926], 131s [-0.00069666, -0.00357926, 0.02854618]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.972403145927135 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 131s Multiply 6.283185307179586 and 1.6203 131s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 131s [ 0.00168151, 0.00659715, -0.00357926], 131s [-0.00069666, -0.00357926, 0.02854618]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 131s Multiply 6.283185307179586 and 0.6353000000000001 131s Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 131s [ 0.00168151, 0.00659715, -0.00357926], 131s [-0.00069666, -0.00357926, 0.02854618]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.972403145927135 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 131s Multiply 6.283185307179586 and -1.6203 131s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 131s [ 0.00168151, 0.00659715, -0.00357926], 131s [-0.00069666, -0.00357926, 0.02854618]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 131s Multiply 6.283185307179586 and 0.3647 131s Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 131s _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] 131s _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'] 131s Multiply 4.0 and 1.0 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 131s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 131s _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'] 131s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 131s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 131s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 131s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 131s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 131s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 131s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 131s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 131s _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]] 131s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 131s 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)] 131s Multiply 4.0 and (4.954241951340578+0.009j) 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 131s [ 0.00045859, 0.00408395, -0.00178963], 131s [-0.00069666, -0.00178963, 0.03588662]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 131s Multiply 6.283185307179586 and 1.3462 131s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 131s [ 0.00045859, 0.00408395, -0.00178963], 131s [-0.00069666, -0.00178963, 0.03588662]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 131s Multiply 6.283185307179586 and 0.7487999999999999 131s Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 131s [ 0.00045859, 0.00408395, -0.00178963], 131s [-0.00069666, -0.00178963, 0.03588662]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 131s Multiply 6.283185307179586 and -1.3462 131s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 131s [ 0.00045859, 0.00408395, -0.00178963], 131s [-0.00069666, -0.00178963, 0.03588662]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 131s Multiply 6.283185307179586 and 0.2512 131s Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 131s _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] 131s _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'] 131s Multiply 4.0 and 1.0 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 131s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 131s _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'] 131s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 131s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 131s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 131s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 131s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 131s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 131s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 131s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 131s _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]] 131s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 131s 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)] 131s Multiply 4.0 and (4.954241951340578+0.009j) 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 131s [ 0.00076432, 0.0043981 , -0.00071585], 131s [ 0.00208999, -0.00071585, 0.02528376]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 131s Multiply 6.283185307179586 and 0.8965 131s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 131s [ 0.00076432, 0.0043981 , -0.00071585], 131s [ 0.00208999, -0.00071585, 0.02528376]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 131s Multiply 6.283185307179586 and 0.8219 131s Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 131s [ 0.00076432, 0.0043981 , -0.00071585], 131s [ 0.00208999, -0.00071585, 0.02528376]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 131s Multiply 6.283185307179586 and -0.8965 131s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 131s Multiply -1 and array([0, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 131s [ 0.00076432, 0.0043981 , -0.00071585], 131s [ 0.00208999, -0.00071585, 0.02528376]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 131s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 131s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 131s Multiply 6.283185307179586 and 0.17810000000000004 131s Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 131s _space_group.multiplicity: is_value True provide_value True value 4 131s Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} 131s names in cat = {'_atom_site.type_symbol', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site.fract_z', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.label_component_3', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.label_component_0', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label_component_2', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site.description', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.adp_type', '_atom_site.calc_flag', '_atom_site.Cartn_x', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_11'} 131s names in cat -> ['_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site_aniso.U_33', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.matrix_U'] 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _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] 131s _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'] 131s Multiply 4.0 and 1.0 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 131s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 131s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 131s _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'] 131s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 131s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 131s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 131s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 131s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 131s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 131s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 131s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 131s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 131s _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]] 131s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 131s 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)] 131s Multiply 4.0 and (7.0055715899384134+0.032j) 131s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 131s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 131s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply -1 and array([1, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 131s [-0.00122291, 0.00518347, -0.00250548], 131s [ 0.00592163, -0.00250548, 0.03507102]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) 131s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 131s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[1., 0., 0.], 131s [0., 1., 0.], 131s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 131s Multiply 6.283185307179586 and 1.3484 131s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 131s Multiply -1 and array([1, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 131s [-0.00122291, 0.00518347, -0.00250548], 131s [ 0.00592163, -0.00250548, 0.03507102]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 131s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., 1., 0.], 131s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 131s Multiply 6.283185307179586 and 0.9264 131s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 131s Multiply -1 and array([1, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 131s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 131s [-0.00122291, 0.00518347, -0.00250548], 131s [ 0.00592163, -0.00250548, 0.03507102]]) 131s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) 131s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 131s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 131s Multiply array([[-1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 131s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 131s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 131s Multiply 6.283185307179586 and -1.3484 131s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 131s Multiply -1 and array([1, 1, 1]) 131s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 131s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 131s [ 0., -1., 0.], 131s [ 0., 0., 1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 133s [-0.00122291, 0.00518347, -0.00250548], 133s [ 0.00592163, -0.00250548, 0.03507102]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) 133s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 133s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 133s Multiply 6.283185307179586 and 1.0736 133s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 133s _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] 133s _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'] 133s Multiply 4.0 and 1.0 133s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 133s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 133s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 133s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 133s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 133s _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'] 133s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 133s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 133s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 133s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 133s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 133s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 133s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 133s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 133s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 133s _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]] 133s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 133s 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)] 133s Multiply 4.0 and (7.0055715899384134+0.032j) 133s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 133s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 133s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 133s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 133s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) 133s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 133s Multiply (28.02228635x9753654+0.128j) and 0.9633466116313109 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 133s Multiply 6.283185307179586 and 1.1461000000000001 133s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 133s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 133s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) 133s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 133s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 133s Multiply 6.283185307179586 and 0.8863 133s Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 133s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 133s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) 133s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 133s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 133s Multiply 6.283185307179586 and -1.1461000000000001 133s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 133s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 133s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) 133s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 133s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 133s Multiply 6.283185307179586 and 1.1137000000000001 133s Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 133s _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] 133s _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'] 133s Multiply 4.0 and 1.0 133s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 133s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 133s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 133s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 133s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 133s _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'] 133s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 133s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 133s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 133s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 133s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 133s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 133s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 133s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 133s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 133s _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]] 133s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 133s 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)] 133s Multiply 4.0 and (7.0055715899384134+0.032j) 133s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 133s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 133s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 133s [-0.00045859, 0.00518347, -0.00250548], 133s [ 0.00626996, -0.00250548, 0.05219872]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) 133s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 133s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 133s Multiply 6.283185307179586 and 1.4222000000000001 133s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 133s [-0.00045859, 0.00518347, -0.00250548], 133s [ 0.00626996, -0.00250548, 0.05219872]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) 133s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 133s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 133s Multiply 6.283185307179586 and 0.7192 133s Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 133s [-0.00045859, 0.00518347, -0.00250548], 133s [ 0.00626996, -0.00250548, 0.05219872]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) 133s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 133s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 133s Multiply 6.283185307179586 and -1.4222000000000001 133s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 133s [-0.00045859, 0.00518347, -0.00250548], 133s [ 0.00626996, -0.00250548, 0.05219872]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) 133s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 133s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 133s Multiply 6.283185307179586 and 1.2808000000000002 133s Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 133s _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] 133s _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'] 133s Multiply 4.0 and 1.0 133s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 133s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 133s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 133s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 133s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 133s _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'] 133s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 133s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 133s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 133s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 133s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 133s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 133s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 133s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 133s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 133s _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]] 133s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 133s 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)] 133s Multiply 4.0 and (4.815547239854071+0.009j) 133s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 133s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 133s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 133s [ 0. , 0.0056547 , -0.0014317 ], 133s [ 0.00174166, -0.0014317 , 0.01875892]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) 133s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 133s Multiply 6.283185307179586 and 1.6054 133s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 133s [ 0. , 0.0056547 , -0.0014317 ], 133s [ 0.00174166, -0.0014317 , 0.01875892]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) 133s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.965677067624235 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 133s Multiply 6.283185307179586 and 0.7806 133s Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 133s [ 0. , 0.0056547 , -0.0014317 ], 133s [ 0.00174166, -0.0014317 , 0.01875892]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) 133s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 133s Multiply 6.283185307179586 and -1.6054 133s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 133s [ 0. , 0.0056547 , -0.0014317 ], 133s [ 0.00174166, -0.0014317 , 0.01875892]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) 133s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.965677067624235 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 133s Multiply 6.283185307179586 and 1.2194 133s Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 133s _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] 133s _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'] 133s Multiply 4.0 and 1.0 133s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 133s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 133s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 133s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 133s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 133s _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'] 133s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 133s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 133s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 133s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 133s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 133s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 133s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 133s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 133s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 133s _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]] 133s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 133s 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)] 133s Multiply 4.0 and (4.815547239854071+0.009j) 133s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 133s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 133s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 133s [ 0.00045859, 0.0050264 , -0.00250548], 133s [ 0.00104499, -0.00250548, 0.02854618]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) 133s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 133s Multiply 6.283185307179586 and 1.6274 133s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 133s [ 0.00045859, 0.0050264 , -0.00250548], 133s [ 0.00104499, -0.00250548, 0.02854618]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) 133s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9571711735006313 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 133s Multiply 6.283185307179586 and 0.7133999999999999 133s Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 133s [ 0.00045859, 0.0050264 , -0.00250548], 133s [ 0.00104499, -0.00250548, 0.02854618]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) 133s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 133s Multiply 6.283185307179586 and -1.6274 133s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 133s [ 0.00045859, 0.0050264 , -0.00250548], 133s [ 0.00104499, -0.00250548, 0.02854618]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) 133s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9571711735006313 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 133s Multiply 6.283185307179586 and 1.2866 133s Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 133s _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] 133s _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'] 133s Multiply 4.0 and 1.0 133s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 133s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 133s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 133s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 133s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 133s _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'] 133s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 133s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 133s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 133s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 133s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 133s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 133s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 133s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 133s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 133s _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]] 133s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 133s 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)] 133s Multiply 4.0 and (4.815547239854071+0.009j) 133s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 133s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 133s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 133s [ 0.00168151, 0.00644007, -0.00357926], 133s [ 0.00104499, -0.00357926, 0.02854618]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) 133s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 133s Multiply 6.283185307179586 and 1.8655 133s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 133s [ 0.00168151, 0.00644007, -0.00357926], 133s [ 0.00104499, -0.00357926, 0.02854618]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) 133s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 133s Multiply 6.283185307179586 and 0.6321000000000002 133s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 133s [ 0.00168151, 0.00644007, -0.00357926], 133s [ 0.00104499, -0.00357926, 0.02854618]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) 133s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 133s Multiply 6.283185307179586 and -1.8655 133s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 133s [ 0.00168151, 0.00644007, -0.00357926], 133s [ 0.00104499, -0.00357926, 0.02854618]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) 133s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 133s Multiply 6.283185307179586 and 1.3679 133s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 133s _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] 133s _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'] 133s Multiply 4.0 and 1.0 133s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 133s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 133s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 133s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 133s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 133s _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'] 133s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 133s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 133s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 133s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 133s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 133s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 133s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 133s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 133s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 133s _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]] 133s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 133s 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)] 133s Multiply 4.0 and (4.815547239854071+0.009j) 133s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 133s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 133s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 133s [ 0.0021401 , 0.00534055, -0.00357926], 133s [-0.00208999, -0.00357926, 0.03670223]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) 133s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 133s Multiply 6.283185307179586 and 2.0805 133s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 133s [ 0.0021401 , 0.00534055, -0.00357926], 133s [-0.00208999, -0.00357926, 0.03670223]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) 133s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 133s Multiply 6.283185307179586 and 0.6253000000000001 133s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 133s [ 0.0021401 , 0.00534055, -0.00357926], 133s [-0.00208999, -0.00357926, 0.03670223]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) 133s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 133s Multiply 6.283185307179586 and -2.0805 133s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 133s [ 0.0021401 , 0.00534055, -0.00357926], 133s [-0.00208999, -0.00357926, 0.03670223]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) 133s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 133s Multiply 6.283185307179586 and 1.3747 133s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 133s _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] 133s _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'] 133s Multiply 4.0 and 1.0 133s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 133s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 133s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 133s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 133s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 133s _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'] 133s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 133s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 133s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 133s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 133s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 133s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 133s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 133s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 133s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 133s _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]] 133s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 133s 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)] 133s Multiply 4.0 and (4.815547239854071+0.009j) 133s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 133s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 133s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 133s [ 0.00168151, 0.00659715, -0.00357926], 133s [-0.00069666, -0.00357926, 0.02854618]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) 133s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 133s Multiply 6.283185307179586 and 2.0648 133s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 133s [ 0.00168151, 0.00659715, -0.00357926], 133s [-0.00069666, -0.00357926, 0.02854618]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) 133s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9550178966516093 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 133s Multiply 6.283185307179586 and 0.6908 133s Multiply (18.39573518492759+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 133s [ 0.00168151, 0.00659715, -0.00357926], 133s [-0.00069666, -0.00357926, 0.02854618]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) 133s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 133s Multiply 6.283185307179586 and -2.0648 133s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 133s [ 0.00168151, 0.00659715, -0.00357926], 133s [-0.00069666, -0.00357926, 0.02854618]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) 133s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9550178966516093 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 133s Multiply 6.283185307179586 and 1.3092000000000001 133s Multiply (18.39573518492759+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 133s _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] 133s _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'] 133s Multiply 4.0 and 1.0 133s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 133s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 133s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 133s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 133s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 133s _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'] 133s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 133s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 133s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 133s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 133s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 133s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 133s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 133s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 133s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 133s _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]] 133s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 133s 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)] 133s Multiply 4.0 and (4.815547239854071+0.009j) 133s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 133s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 133s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 133s [ 0.00045859, 0.00408395, -0.00178963], 133s [-0.00069666, -0.00178963, 0.03588662]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) 133s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 133s Multiply 6.283185307179586 and 1.8259 133s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 133s [ 0.00045859, 0.00408395, -0.00178963], 133s [-0.00069666, -0.00178963, 0.03588662]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) 133s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9533386884258273 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 133s Multiply 6.283185307179586 and 0.7690999999999999 133s Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 133s [ 0.00045859, 0.00408395, -0.00178963], 133s [-0.00069666, -0.00178963, 0.03588662]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) 133s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 133s Multiply 6.283185307179586 and -1.8259 133s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 133s [ 0.00045859, 0.00408395, -0.00178963], 133s [-0.00069666, -0.00178963, 0.03588662]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) 133s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9533386884258273 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 133s Multiply 6.283185307179586 and 1.2309 133s Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 133s _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] 133s _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'] 133s Multiply 4.0 and 1.0 133s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 133s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 133s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 133s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 133s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 133s _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'] 133s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 133s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 133s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 133s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 133s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 133s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 133s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 133s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 133s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 133s _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]] 133s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 133s 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)] 133s Multiply 4.0 and (4.815547239854071+0.009j) 133s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix'} 133s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 133s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 133s [ 0.00076432, 0.0043981 , -0.00071585], 133s [ 0.00208999, -0.00071585, 0.02528376]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) 133s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 133s Multiply 6.283185307179586 and 1.3514 133s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 133s [ 0.00076432, 0.0043981 , -0.00071585], 133s [ 0.00208999, -0.00071585, 0.02528376]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) 133s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 133s Multiply 6.283185307179586 and 0.8669999999999999 133s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 133s [ 0.00076432, 0.0043981 , -0.00071585], 133s [ 0.00208999, -0.00071585, 0.02528376]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) 133s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 133s Multiply 6.283185307179586 and -1.3514 133s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 133s Multiply -1 and array([1, 1, 1]) 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 133s [ 0.00076432, 0.0043981 , -0.00071585], 133s [ 0.00208999, -0.00071585, 0.02528376]]) 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) 133s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 133s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 133s Multiply array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 133s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 133s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 133s Multiply 6.283185307179586 and 1.133 133s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 133s _space_group.multiplicity: is_value True provide_value True value 4 133s Adding _refln.f_complex, found pre-existing names: ['_refln.index_k', '_refln.f_meas', '_refln.hkl', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_refln.index_h', '_refln.index_l'] 133s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 133s _refln.f_complex: is_value True provide_value True value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 133s 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']} 133s Set _refln.f_complex to derived value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 133s Function passed variables (-24.483011935688957-0.14531513873147306j) 133s Function passed variables (-32.10013070476692-0.022105624142555236j) 133s Function passed variables (6.968572973478574+0.03567944175180271j) 133s Adding _refln.f_calc, found pre-existing names: ['_refln.index_k', '_refln.f_meas', '_refln.hkl', '_refln.form_factor_table', '_refln.f_complex', '_refln.sin_theta_over_lambda', '_refln.index_h', '_refln.index_l'] 133s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 133s _refln.f_calc: is_value True provide_value False value [24.483443179680272, 32.10013831623999, 6.968664313142063] 133s Turning [24.483443179680272, 32.10013831623999, 6.968664313142063] into string 133s 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']} 133s Set _refln.F_calc to derived value [24.483443179680272, 32.10013831623999, 6.968664313142063] 133s Result: [24.483443179680272, 32.10013831623999, 6.968664313142063] Target: ['23.993', '32.058', '6.604'] 133s CIF_CORE3.0.06 is a DDLm dictionary 133s Import mode All applied to following frames 133s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 133s COM_VAL1.4.05 is a DDLm dictionary 133s Import mode All applied to following frames 133s [] 133s Loopable cats:[] 133s Expansion list:{} 133s Expansion cat/obj values: {} 133s Keys for categories{} 133s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 133s TEMPL_ATTR1.4.08 is a DDLm dictionary 133s Import mode All applied to following frames 133s [] 133s Loopable cats:[] 133s Expansion list:{} 133s Expansion cat/obj values: {} 133s Keys for categories{} 133s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 133s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 133s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 133s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 133s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 133s Doing full dictionary initialisation 133s Target id: _geom_angle.value 133s Found explicit loop category alias: a for geom_angle 133s Found category used as item tag: subscribing 133s Set sub_subject to atom_site 133s Target id: _refine_diff.density_min 133s Target id: _refln.a_meas 133s Target id: geom_angle 133s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 133s dmin = ciffile['_geom.bond_distance_min'] 133s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 133s print('names in cat = %s' % repr(__pyallitems)) 133s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 133s print('names in cat -> %s' % repr(__pycitems)) 133s if len(__pycitems)==0: 133s __pydummy = ciffile['_model_site.label'] 133s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 133s print('After category creation, names in cat ->' + repr(__pycitems)) 133s 133s __loop_range1 = range(len(ciffile[__pycitems[0]])) 133s for i in __loop_range1: 133s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 133s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 133s print('names in cat = %s' % repr(__pyallitems)) 133s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 133s print('names in cat -> %s' % repr(__pycitems)) 133s if len(__pycitems)==0: 133s __pydummy = ciffile['_model_site.label'] 133s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 133s print('After category creation, names in cat ->' + repr(__pycitems)) 133s 133s __loop_range2 = range(len(ciffile[__pycitems[0]])) 133s for j in __loop_range2: 133s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 133s continue 133s 133s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 133s 133s d1 = numpy.linalg.norm( v1) 133s 133s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 133s continue 133s 133s 133s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 133s 133s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 133s print('names in cat = %s' % repr(__pyallitems)) 133s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 133s print('names in cat -> %s' % repr(__pycitems)) 133s if len(__pycitems)==0: 133s __pydummy = ciffile['_model_site.label'] 133s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 133s print('After category creation, names in cat ->' + repr(__pycitems)) 133s 133s __loop_range3 = range(len(ciffile[__pycitems[0]])) 133s __loop_range3 = [a for a in __loop_range3 if a > j] 133s for k in __loop_range3: 133s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 133s continue 133s 133s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 133s 133s d2 = numpy.linalg.norm( v2) 133s 133s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 133s continue 133s 133s 133s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 133s 133s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 133s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 133s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 133s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 133s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 133s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 133s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 133s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 133s 133s 133s 133s 133s 133s 133s 133s 133s Target id: _atom_type_scat.dispersion 133s Found explicit loop category alias: s for atom_type_scat 133s Target id: _cell.convert_uij_to_betaij 133s Found explicit loop category alias: c for cell 133s Target id: _space_group_symop.r 133s Target id: _atom_sites_cartn_transform.mat_23 133s Target id: _atom_sites_cartn_transform.mat_31 133s Target id: _refln.b_meas 133s Target id: _atom_type_scat.cromer_mann_coeffs 133s Found explicit loop category alias: t for atom_type_scat 133s Target id: geom_contact 133s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 133s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 133s print('names in cat = %s' % repr(__pyallitems)) 133s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 133s print('names in cat -> %s' % repr(__pycitems)) 133s if len(__pycitems)==0: 133s __pydummy = ciffile['_model_site.label'] 133s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 133s print('After category creation, names in cat ->' + repr(__pycitems)) 133s 133s __loop_range1 = range(len(ciffile[__pycitems[0]])) 133s for __pi1 in __loop_range1: 133s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 133s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 133s 133s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 133s print('names in cat = %s' % repr(__pyallitems)) 133s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 133s print('names in cat -> %s' % repr(__pycitems)) 133s if len(__pycitems)==0: 133s __pydummy = ciffile['_model_site.label'] 133s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 133s print('After category creation, names in cat ->' + repr(__pycitems)) 133s 133s __loop_range2 = range(len(ciffile[__pycitems[0]])) 133s for __pi2 in __loop_range2: 133s if ciffile["_model_site.symop"][__pi2]!='1_555': 133s continue 133s 133s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 133s 133s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 133s 133s label = ciffile["_model_site.label"][__pi2] 133s 133s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 133s print('names in cat = %s' % repr(__pyallitems)) 133s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 133s print('names in cat -> %s' % repr(__pycitems)) 133s if len(__pycitems)==0: 133s __pydummy = ciffile['_space_group_symop.id'] 133s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 133s print('After category creation, names in cat ->' + repr(__pycitems)) 133s 133s __loop_range3 = range(len(ciffile[__pycitems[0]])) 133s for ns in __loop_range3: 133s 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]) 133s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 133s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 133s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 133s tran = list( StarList([i,j,k])) 133s bxyz = drel_runtime.drel_add(axyz,tran) 133s 133s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 133s 133s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 133s 133s if dradc: 133s continue 133s 133s 133s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 133s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 133s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 133s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 133s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 133s 133s 133s 133s 133s 133s 133s 133s 133s 133s 133s 133s 133s Target id: _refln.f_meas 133s Target id: _atom_type_scat.hi_ang_fox_coeffs 133s Found explicit loop category alias: t for atom_type_scat 133s Target id: _geom_hbond.distance_ha 133s Found explicit loop category alias: g for geom_hbond 133s Found category used as item tag: subscribing 133s Set sub_subject to atom_site 133s Found category used as item tag: subscribing 133s Set sub_subject to atom_site 133s Target id: _model_site.radius_contact 133s Found explicit loop category alias: m for model_site 133s Found category used as item tag: subscribing 133s Set sub_subject to atom_type 133s Target id: _refln.hkl 133s Found explicit loop category alias: r for refln 133s Target id: _refln.form_factor_table 133s Found explicit loop category alias: r for refln 133s Target id: _atom_sites_fract_transform.vector 133s Found explicit loop category alias: t for atom_sites_fract_transform 133s Target id: _refln.f_complex 133s Found explicit loop category alias: r for refln 133s Found category used as item tag: subscribing 133s Set sub_subject to atom_type_scat 133s Target id: _refln.a_calc 133s Target id: _refine_ls.f_calc_precision 133s Target id: _refln.f_calc 133s Target id: _cell_measurement_refln.hkl 133s Found explicit loop category alias: c for cell_measurement_refln 133s Target id: _cell.reciprocal_orthogonal_matrix 133s Target id: _cell.vector_b 133s Target id: _diffrn_standard_refln.hkl 133s Found explicit loop category alias: d for diffrn_standard_refln 133s Target id: _diffrn_refln.hkl 133s Found explicit loop category alias: a for diffrn_refln 133s Target id: _atom_sites_cartn_transform.vector 133s Target id: _atom_site.type_symbol 133s Target id: _cell.reciprocal_angle_alpha 133s Found explicit loop category alias: c for cell 133s Target id: _model_site.adp_matrix_beta 133s Found explicit loop category alias: m for model_site 133s Set sub_subject to atom_site 133s Set sub_subject to space_group_symop 133s Target id: _cell.convert_uiso_to_uij 133s Found explicit loop category alias: c for cell 133s Target id: _atom_sites_cartn_transform.mat_32 133s Target id: _atom_site_aniso.matrix_b 133s Found explicit loop category alias: a for atom_site_aniso 133s Target id: geom_bond 133s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 133s dmin = ciffile['_geom.bond_distance_min'] 133s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 133s print('names in cat = %s' % repr(__pyallitems)) 133s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 133s print('names in cat -> %s' % repr(__pycitems)) 133s if len(__pycitems)==0: 133s __pydummy = ciffile['_model_site.label'] 133s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 133s print('After category creation, names in cat ->' + repr(__pycitems)) 133s 133s __loop_range1 = range(len(ciffile[__pycitems[0]])) 133s for i in __loop_range1: 133s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 133s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 133s print('names in cat = %s' % repr(__pyallitems)) 133s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 133s print('names in cat -> %s' % repr(__pycitems)) 133s if len(__pycitems)==0: 133s __pydummy = ciffile['_model_site.label'] 133s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 133s print('After category creation, names in cat ->' + repr(__pycitems)) 133s 133s __loop_range2 = range(len(ciffile[__pycitems[0]])) 133s for j in __loop_range2: 133s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 133s continue 133s 133s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 133s 133s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 133s continue 133s 133s 133s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 133s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 133s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 133s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 133s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 133s 133s 133s 133s 133s 133s 133s Target id: _cell.reciprocal_length_c 133s Target id: _model_site.cartn_xyz 133s Found explicit loop category alias: m for model_site 133s Target id: _atom_type.key 133s Target id: _atom_site.fract_xyz 133s Found explicit loop category alias: a for atom_site 133s Target id: _cell.reciprocal_length_a 133s Target id: _geom_contact.distance 133s Found explicit loop category alias: c for geom_contact 133s Found category used as item tag: subscribing 133s Set sub_subject to atom_site 133s Target id: _atom_sites_cartn_transform.mat_12 133s Target id: _display_colour.rgb 133s Found explicit loop category alias: c for display_colour 133s Target id: _space_group_symop.seitz_matrix 133s Target id: _exptl_crystal.density_diffrn 133s Target id: atom_type 133s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 133s typelist = list() 133s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 133s print('names in cat = %s' % repr(__pyallitems)) 133s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 133s print('names in cat -> %s' % repr(__pycitems)) 133s if len(__pycitems)==0: 133s __pydummy = ciffile['_atom_site.label'] 133s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 133s print('After category creation, names in cat ->' + repr(__pycitems)) 133s 133s __loop_range1 = range(len(ciffile[__pycitems[0]])) 133s for __pi1 in __loop_range1: 133s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 133s if type not in typelist: 133s typelist = drel_runtime.aug_append(typelist,type) 133s 133s 133s 133s for type in copy(typelist): 133s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 133s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 133s 133s 133s 133s Target id: _diffrn_reflns.limit_max 133s Found explicit loop category alias: t for diffrn_reflns 133s Target id: _cell.metric_tensor 133s Found explicit loop category alias: c for cell 133s Target id: _atom_type_scat.dispersion_imag 133s Found explicit loop category alias: q for atom_type_scat 133s Target id: _diffrn_reflns_transf_matrix.tij 133s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 133s Target id: _model_site.fract_xyz 133s Found explicit loop category alias: m for model_site 133s Found category used as item tag: subscribing 133s Set sub_subject to atom_site 133s Target id: _model_site.adp_eigen_system 133s Target id: _atom_type_scat.dispersion_real 133s Found explicit loop category alias: q for atom_type_scat 133s Target id: _atom_type.radius_contact 133s Target id: _atom_sites_cartn_transform.matrix 133s Target id: _cell.vector_c 133s Target id: _refln.phase_calc 133s Target id: _geom_hbond.angle_dha 133s Found explicit loop category alias: a for geom_hbond 133s Found category used as item tag: subscribing 133s Set sub_subject to atom_site 133s Target id: geom_torsion 133s Syntax error at position 1410, line 57655 token =, value = 133s Surrounding text: .atom_site_label_1 = m1.label 133s .atom_site_label_2 *= m2.label 133s .atom_site_label_3 = m3.label 133s 133s Syntax error in method for geom_torsion; leaving as is 133s ("", 'SyntaxError()') 133s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 133s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 133s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 133s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 133s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 133s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 133s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 133s tok = call_errorfunc(self.errorfunc, errtoken, self) 133s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 133s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 133s r = errorfunc(token) 133s ^^^^^^^^^^^^^^^^ 133s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 133s raise SyntaxError 133s None 133s Target id: _cell.reciprocal_vector_a 133s Found explicit loop category alias: c for cell 133s Target id: _refine_diff.density_rms 133s Target id: _refln.f_squared_meas 133s Target id: _space_group_symop.rt 133s Target id: _cell.reciprocal_metric_tensor 133s Found explicit loop category alias: c for cell 133s Target id: _atom_site.site_symmetry_multiplicity 133s Found explicit loop category alias: a for atom_site 133s Target id: _atom_site.cartn_xyz 133s Found explicit loop category alias: a for atom_site 133s Target id: _atom_site.tensor_beta 133s Found explicit loop category alias: a for atom_site 133s Target id: _diffrn_orient_matrix.ubij 133s Found explicit loop category alias: o for diffrn_orient_matrix 133s Target id: _space_group.crystal_system 133s Target id: _cell.reciprocal_vector_c 133s Found explicit loop category alias: c for cell 133s Target id: _space_group_symop.t 133s Target id: _refln.f_squared_meas_su 133s Target id: _atom_sites_cartn_transform.mat_11 133s Target id: _atom_sites_cartn_transform.mat_21 133s Target id: _refine_ls.r_factor_all 133s Target id: _reflns.limit_min 133s Found explicit loop category alias: t for reflns 133s Target id: _refine_diff.density_max 133s Target id: _atom_sites_cartn_transform.mat_33 133s Target id: _diffrn_reflns.limit_min 133s Found explicit loop category alias: t for diffrn_reflns 133s Target id: _atom_sites_cartn_transform.mat_13 133s Target id: _space_group.multiplicity 133s Target id: _model_site.radius_bond 133s Found explicit loop category alias: m for model_site 133s Found category used as item tag: subscribing 133s Set sub_subject to atom_type 133s Target id: _cell.atomic_mass 133s Target id: _refln.sin_theta_over_lambda 133s Found explicit loop category alias: r for refln 133s Target id: _atom_site_aniso.matrix_u 133s Found explicit loop category alias: a for atom_site_aniso 133s Target id: _refln.f_squared_calc 133s Target id: _diffrn_orient_refln.hkl 133s Found explicit loop category alias: a for diffrn_orient_refln 133s Target id: _atom_site_aniso.type_symbol 133s Target id: _cell.reciprocal_length_b 133s Target id: _atom_sites_fract_transform.matrix 133s Found explicit loop category alias: a for atom_sites_fract_transform 133s Target id: _geom_hbond.distance_da 133s Found explicit loop category alias: g for geom_hbond 133s Found category used as item tag: subscribing 133s Set sub_subject to atom_site 133s Found category used as item tag: subscribing 133s Set sub_subject to atom_site 133s Target id: _atom_sites_cartn_transform.mat_22 133s Target id: _exptl_crystal_face.hkl 133s Found explicit loop category alias: f for exptl_crystal_face 133s Target id: _cell.reciprocal_vector_b 133s Found explicit loop category alias: c for cell 133s Target id: _refln.d_spacing 133s Target id: model_site 133s Found category used as item tag: subscribing 133s Set sub_subject to atom_type 133s Found category used as item tag: subscribing 133s Set sub_subject to atom_type 133s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 133s atomlist = list() 133s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 133s print('names in cat = %s' % repr(__pyallitems)) 133s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 133s print('names in cat -> %s' % repr(__pycitems)) 133s if len(__pycitems)==0: 133s __pydummy = ciffile['_atom_site.label'] 133s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 133s print('After category creation, names in cat ->' + repr(__pycitems)) 133s 133s __loop_range1 = range(len(ciffile[__pycitems[0]])) 133s for __pi1 in __loop_range1: 133s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 133s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 133s 133s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 133s 133s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 133s 133s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 133s 133s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 133s 133s 133s molelist = list() 133s dmin = ciffile['_geom.bond_distance_min'] 133s m = 0 133s n = 0 133s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 133s if m1!=0: 133s continue 133s 133s m = drel_runtime.aug_add(m,1) 133s 133s n = drel_runtime.aug_add(n,1) 133s 133s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 133s 133s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 133s 133s while True: 133s connect = "no" 133s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 133s if m2!=m: 133s continue 133s 133s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 133s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 133s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 133s print('names in cat = %s' % repr(__pyallitems)) 133s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 133s print('names in cat -> %s' % repr(__pycitems)) 133s if len(__pycitems)==0: 133s __pydummy = ciffile['_space_group_symop.id'] 133s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 133s print('After category creation, names in cat ->' + repr(__pycitems)) 133s 133s __loop_range2 = range(len(ciffile[__pycitems[0]])) 133s for ns in __loop_range2: 133s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 133s bxyz,tran = Closest( axyz,a2,ciffile) 133s 133s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 133s 133s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 133s 133s 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 }"] 134s 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 }'] 134s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 134s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 134s def Symop (n,t,ciffile): 134s d = drel_runtime.drel_add(t,5) 134s 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])) 134s 134s 134s return Symop 134s 134s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 134s def SymKey (s,ciffile): 134s if s=='.': 134s n = 1 134s 134s else: 134s n = int( s[0]) 134s 134s SymKey = n 134s 134s 134s return SymKey 134s 134s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 134s def SymLat (s,ciffile): 134s if s[0]==' ': 134s v = StarList([5,5,5]) 134s 134s else: 134s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 134s 134s SymLat = numpy.subtract(v,5) 134s 134s 134s return SymLat 134s 134s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 134s def Closest (v,w,ciffile): 134s d = numpy.subtract(v,w) 134s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 134s 134s Closest = list( [drel_runtime.drel_add(v,t),t]) 134s 134s 134s return Closest 134s 134s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 134s def AtomType (s,ciffile): 134s m = len( s) 134s n = 1 134s 134s if m>1 and s[1] not in '0123456789': 134s n = 2 134s 134s 134s if m>2 and s[2] in '+-': 134s n = 3 134s 134s 134s if m>3 and s[3] in '+-': 134s n = 4 134s 134s 134s AtomType = s[0:n] 134s 134s 134s return AtomType 134s 134s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 134s def SeitzFromJones (j,ciffile): 134s joneschrs = "123456xyz/,+- " 134s 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') 134s 134s axis = 0 134s 134s sign = 1 134s 134s inum = 0 134s 134s for i in range(0,numpy.subtract(len( j),1)+1,1): 134s c = j[i] 134s if c not in joneschrs: 134s print( 'illegal char in symmetry xyz') 134s 134s 134s if c==' ': 134s continue 134s 134s 134s if c==',': 134s axis = drel_runtime.aug_add(axis,1) 134s inum = 0 134s 134s sign = 1 134s 134s 134s elif c=='+': 134s sign = drel_runtime.drel_dot(+1,1) 134s 134s elif c=='-': 134s sign = drel_runtime.drel_dot(-1,1) 134s 134s elif c=='x': 134s s[axis,0] = sign 134s 134s elif c=='y': 134s s[axis,1] = sign 134s 134s elif c=='z': 134s s[axis,2] = sign 134s 134s else: 134s if inum==0: 134s m = int( c) 134s 134s if inum==1 and c!='/': 134s print( 'illegal num in symmetry xyz') 134s 134s 134s if inum==2: 134s n = int( c) 134s if n==5: 134s print( 'illegal translation in symmetry xyz') 134s 134s 134s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 134s 134s sign = 1 134s 134s 134s 134s inum = drel_runtime.aug_add(inum,1) 134s 134s 134s 134s 134s 134s SeitzFromJones = s 134s 134s 134s return SeitzFromJones 134s 134s Set sub_subject to space_group_symop 134s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 134s def SymEquiv (c,x,ciffile): 134s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 134s 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)) 134s 134s 134s return SymEquiv 134s 134s CIF_CORE3.0.06 is a DDLm dictionary 134s Import mode All applied to following frames 135s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 135s COM_VAL1.4.05 is a DDLm dictionary 135s Import mode All applied to following frames 135s [] 135s Loopable cats:[] 135s Expansion list:{} 135s Expansion cat/obj values: {} 135s Keys for categories{} 135s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 135s TEMPL_ATTR1.4.08 is a DDLm dictionary 135s Import mode All applied to following frames 135s [] 135s Loopable cats:[] 135s Expansion list:{} 135s Expansion cat/obj values: {} 135s Keys for categories{} 135s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 135s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 135s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 135s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 135s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 135s Doing full dictionary initialisation 135s Target id: _geom_angle.value 135s Found explicit loop category alias: a for geom_angle 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_site 135s Target id: _refine_diff.density_min 135s Target id: _refln.a_meas 135s Target id: geom_angle 135s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 135s dmin = ciffile['_geom.bond_distance_min'] 135s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 135s print('names in cat = %s' % repr(__pyallitems)) 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('names in cat -> %s' % repr(__pycitems)) 135s if len(__pycitems)==0: 135s __pydummy = ciffile['_model_site.label'] 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('After category creation, names in cat ->' + repr(__pycitems)) 135s 135s __loop_range1 = range(len(ciffile[__pycitems[0]])) 135s for i in __loop_range1: 135s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 135s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 135s print('names in cat = %s' % repr(__pyallitems)) 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('names in cat -> %s' % repr(__pycitems)) 135s if len(__pycitems)==0: 135s __pydummy = ciffile['_model_site.label'] 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('After category creation, names in cat ->' + repr(__pycitems)) 135s 135s __loop_range2 = range(len(ciffile[__pycitems[0]])) 135s for j in __loop_range2: 135s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 135s continue 135s 135s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 135s 135s d1 = numpy.linalg.norm( v1) 135s 135s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 135s continue 135s 135s 135s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 135s 135s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 135s print('names in cat = %s' % repr(__pyallitems)) 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('names in cat -> %s' % repr(__pycitems)) 135s if len(__pycitems)==0: 135s __pydummy = ciffile['_model_site.label'] 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('After category creation, names in cat ->' + repr(__pycitems)) 135s 135s __loop_range3 = range(len(ciffile[__pycitems[0]])) 135s __loop_range3 = [a for a in __loop_range3 if a > j] 135s for k in __loop_range3: 135s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 135s continue 135s 135s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 135s 135s d2 = numpy.linalg.norm( v2) 135s 135s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 135s continue 135s 135s 135s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 135s 135s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 135s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 135s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 135s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 135s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 135s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 135s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 135s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 135s 135s 135s 135s 135s 135s 135s 135s 135s Target id: _atom_type_scat.dispersion 135s Found explicit loop category alias: s for atom_type_scat 135s Target id: _cell.convert_uij_to_betaij 135s Found explicit loop category alias: c for cell 135s Target id: _space_group_symop.r 135s Target id: _atom_sites_cartn_transform.mat_23 135s Target id: _atom_sites_cartn_transform.mat_31 135s Target id: _refln.b_meas 135s Target id: _atom_type_scat.cromer_mann_coeffs 135s Found explicit loop category alias: t for atom_type_scat 135s Target id: geom_contact 135s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 135s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 135s print('names in cat = %s' % repr(__pyallitems)) 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('names in cat -> %s' % repr(__pycitems)) 135s if len(__pycitems)==0: 135s __pydummy = ciffile['_model_site.label'] 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('After category creation, names in cat ->' + repr(__pycitems)) 135s 135s __loop_range1 = range(len(ciffile[__pycitems[0]])) 135s for __pi1 in __loop_range1: 135s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 135s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 135s 135s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 135s print('names in cat = %s' % repr(__pyallitems)) 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('names in cat -> %s' % repr(__pycitems)) 135s if len(__pycitems)==0: 135s __pydummy = ciffile['_model_site.label'] 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('After category creation, names in cat ->' + repr(__pycitems)) 135s 135s __loop_range2 = range(len(ciffile[__pycitems[0]])) 135s for __pi2 in __loop_range2: 135s if ciffile["_model_site.symop"][__pi2]!='1_555': 135s continue 135s 135s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 135s 135s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 135s 135s label = ciffile["_model_site.label"][__pi2] 135s 135s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 135s print('names in cat = %s' % repr(__pyallitems)) 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('names in cat -> %s' % repr(__pycitems)) 135s if len(__pycitems)==0: 135s __pydummy = ciffile['_space_group_symop.id'] 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('After category creation, names in cat ->' + repr(__pycitems)) 135s 135s __loop_range3 = range(len(ciffile[__pycitems[0]])) 135s for ns in __loop_range3: 135s 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]) 135s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 135s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 135s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 135s tran = list( StarList([i,j,k])) 135s bxyz = drel_runtime.drel_add(axyz,tran) 135s 135s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 135s 135s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 135s 135s if dradc: 135s continue 135s 135s 135s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 135s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 135s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 135s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 135s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 135s 135s 135s 135s 135s 135s 135s 135s 135s 135s 135s 135s 135s Target id: _refln.f_meas 135s Target id: _atom_type_scat.hi_ang_fox_coeffs 135s Found explicit loop category alias: t for atom_type_scat 135s Target id: _geom_hbond.distance_ha 135s Found explicit loop category alias: g for geom_hbond 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_site 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_site 135s Target id: _model_site.radius_contact 135s Found explicit loop category alias: m for model_site 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_type 135s Target id: _refln.hkl 135s Found explicit loop category alias: r for refln 135s Target id: _refln.form_factor_table 135s Found explicit loop category alias: r for refln 135s Target id: _atom_sites_fract_transform.vector 135s Found explicit loop category alias: t for atom_sites_fract_transform 135s Target id: _refln.f_complex 135s Found explicit loop category alias: r for refln 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_type_scat 135s Target id: _refln.a_calc 135s Target id: _refine_ls.f_calc_precision 135s Target id: _refln.f_calc 135s Target id: _cell_measurement_refln.hkl 135s Found explicit loop category alias: c for cell_measurement_refln 135s Target id: _cell.reciprocal_orthogonal_matrix 135s Target id: _cell.vector_b 135s Target id: _diffrn_standard_refln.hkl 135s Found explicit loop category alias: d for diffrn_standard_refln 135s Target id: _diffrn_refln.hkl 135s Found explicit loop category alias: a for diffrn_refln 135s Target id: _atom_sites_cartn_transform.vector 135s Target id: _atom_site.type_symbol 135s Target id: _cell.reciprocal_angle_alpha 135s Found explicit loop category alias: c for cell 135s Target id: _model_site.adp_matrix_beta 135s Found explicit loop category alias: m for model_site 135s Set sub_subject to atom_site 135s Set sub_subject to space_group_symop 135s Target id: _cell.convert_uiso_to_uij 135s Found explicit loop category alias: c for cell 135s Target id: _atom_sites_cartn_transform.mat_32 135s Target id: _atom_site_aniso.matrix_b 135s Found explicit loop category alias: a for atom_site_aniso 135s Target id: geom_bond 135s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 135s dmin = ciffile['_geom.bond_distance_min'] 135s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 135s print('names in cat = %s' % repr(__pyallitems)) 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('names in cat -> %s' % repr(__pycitems)) 135s if len(__pycitems)==0: 135s __pydummy = ciffile['_model_site.label'] 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('After category creation, names in cat ->' + repr(__pycitems)) 135s 135s __loop_range1 = range(len(ciffile[__pycitems[0]])) 135s for i in __loop_range1: 135s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 135s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 135s print('names in cat = %s' % repr(__pyallitems)) 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('names in cat -> %s' % repr(__pycitems)) 135s if len(__pycitems)==0: 135s __pydummy = ciffile['_model_site.label'] 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('After category creation, names in cat ->' + repr(__pycitems)) 135s 135s __loop_range2 = range(len(ciffile[__pycitems[0]])) 135s for j in __loop_range2: 135s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 135s continue 135s 135s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 135s 135s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 135s continue 135s 135s 135s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 135s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 135s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 135s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 135s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 135s 135s 135s 135s 135s 135s 135s Target id: _cell.reciprocal_length_c 135s Target id: _model_site.cartn_xyz 135s Found explicit loop category alias: m for model_site 135s Target id: _atom_type.key 135s Target id: _atom_site.fract_xyz 135s Found explicit loop category alias: a for atom_site 135s Target id: _cell.reciprocal_length_a 135s Target id: _geom_contact.distance 135s Found explicit loop category alias: c for geom_contact 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_site 135s Target id: _atom_sites_cartn_transform.mat_12 135s Target id: _display_colour.rgb 135s Found explicit loop category alias: c for display_colour 135s Target id: _space_group_symop.seitz_matrix 135s Target id: _exptl_crystal.density_diffrn 135s Target id: atom_type 135s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 135s typelist = list() 135s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 135s print('names in cat = %s' % repr(__pyallitems)) 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('names in cat -> %s' % repr(__pycitems)) 135s if len(__pycitems)==0: 135s __pydummy = ciffile['_atom_site.label'] 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('After category creation, names in cat ->' + repr(__pycitems)) 135s 135s __loop_range1 = range(len(ciffile[__pycitems[0]])) 135s for __pi1 in __loop_range1: 135s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 135s if type not in typelist: 135s typelist = drel_runtime.aug_append(typelist,type) 135s 135s 135s 135s for type in copy(typelist): 135s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 135s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 135s 135s 135s 135s Target id: _diffrn_reflns.limit_max 135s Found explicit loop category alias: t for diffrn_reflns 135s Target id: _cell.metric_tensor 135s Found explicit loop category alias: c for cell 135s Target id: _atom_type_scat.dispersion_imag 135s Found explicit loop category alias: q for atom_type_scat 135s Target id: _diffrn_reflns_transf_matrix.tij 135s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 135s Target id: _model_site.fract_xyz 135s Found explicit loop category alias: m for model_site 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_site 135s Target id: _model_site.adp_eigen_system 135s Target id: _atom_type_scat.dispersion_real 135s Found explicit loop category alias: q for atom_type_scat 135s Target id: _atom_type.radius_contact 135s Target id: _atom_sites_cartn_transform.matrix 135s Target id: _cell.vector_c 135s Target id: _refln.phase_calc 135s Target id: _geom_hbond.angle_dha 135s Found explicit loop category alias: a for geom_hbond 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_site 135s Target id: geom_torsion 135s Syntax error at position 1410, line 63709 token =, value = 135s Surrounding text: .atom_site_label_1 = m1.label 135s .atom_site_label_2 *= m2.label 135s .atom_site_label_3 = m3.label 135s 135s Syntax error in method for geom_torsion; leaving as is 135s ("", 'SyntaxError()') 135s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 135s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 135s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 135s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 135s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 135s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 135s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 135s tok = call_errorfunc(self.errorfunc, errtoken, self) 135s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 135s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 135s r = errorfunc(token) 135s ^^^^^^^^^^^^^^^^ 135s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 135s raise SyntaxError 135s None 135s Target id: _cell.reciprocal_vector_a 135s Found explicit loop category alias: c for cell 135s Target id: _refine_diff.density_rms 135s Target id: _refln.f_squared_meas 135s Target id: _space_group_symop.rt 135s Target id: _cell.reciprocal_metric_tensor 135s Found explicit loop category alias: c for cell 135s Target id: _atom_site.site_symmetry_multiplicity 135s Found explicit loop category alias: a for atom_site 135s Target id: _atom_site.cartn_xyz 135s Found explicit loop category alias: a for atom_site 135s Target id: _atom_site.tensor_beta 135s Found explicit loop category alias: a for atom_site 135s Target id: _diffrn_orient_matrix.ubij 135s Found explicit loop category alias: o for diffrn_orient_matrix 135s Target id: _space_group.crystal_system 135s Target id: _cell.reciprocal_vector_c 135s Found explicit loop category alias: c for cell 135s Target id: _space_group_symop.t 135s Target id: _refln.f_squared_meas_su 135s Target id: _atom_sites_cartn_transform.mat_11 135s Target id: _atom_sites_cartn_transform.mat_21 135s Target id: _refine_ls.r_factor_all 135s Target id: _reflns.limit_min 135s Found explicit loop category alias: t for reflns 135s Target id: _refine_diff.density_max 135s Target id: _atom_sites_cartn_transform.mat_33 135s Target id: _diffrn_reflns.limit_min 135s Found explicit loop category alias: t for diffrn_reflns 135s Target id: _atom_sites_cartn_transform.mat_13 135s Target id: _space_group.multiplicity 135s Target id: _model_site.radius_bond 135s Found explicit loop category alias: m for model_site 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_type 135s Target id: _cell.atomic_mass 135s Target id: _refln.sin_theta_over_lambda 135s Found explicit loop category alias: r for refln 135s Target id: _atom_site_aniso.matrix_u 135s Found explicit loop category alias: a for atom_site_aniso 135s Target id: _refln.f_squared_calc 135s Target id: _diffrn_orient_refln.hkl 135s Found explicit loop category alias: a for diffrn_orient_refln 135s Target id: _atom_site_aniso.type_symbol 135s Target id: _cell.reciprocal_length_b 135s Target id: _atom_sites_fract_transform.matrix 135s Found explicit loop category alias: a for atom_sites_fract_transform 135s Target id: _geom_hbond.distance_da 135s Found explicit loop category alias: g for geom_hbond 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_site 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_site 135s Target id: _atom_sites_cartn_transform.mat_22 135s Target id: _exptl_crystal_face.hkl 135s Found explicit loop category alias: f for exptl_crystal_face 135s Target id: _cell.reciprocal_vector_b 135s Found explicit loop category alias: c for cell 135s Target id: _refln.d_spacing 135s Target id: model_site 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_type 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_type 135s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 135s atomlist = list() 135s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 135s print('names in cat = %s' % repr(__pyallitems)) 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('names in cat -> %s' % repr(__pycitems)) 135s if len(__pycitems)==0: 135s __pydummy = ciffile['_atom_site.label'] 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('After category creation, names in cat ->' + repr(__pycitems)) 135s 135s __loop_range1 = range(len(ciffile[__pycitems[0]])) 135s for __pi1 in __loop_range1: 135s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 135s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 135s 135s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 135s 135s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 135s 135s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 135s 135s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 135s 135s 135s molelist = list() 135s dmin = ciffile['_geom.bond_distance_min'] 135s m = 0 135s n = 0 135s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 135s if m1!=0: 135s continue 135s 135s m = drel_runtime.aug_add(m,1) 135s 135s n = drel_runtime.aug_add(n,1) 135s 135s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 135s 135s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 135s 135s while True: 135s connect = "no" 135s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 135s if m2!=m: 135s continue 135s 135s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 135s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 135s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 135s print('names in cat = %s' % repr(__pyallitems)) 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('names in cat -> %s' % repr(__pycitems)) 135s if len(__pycitems)==0: 135s __pydummy = ciffile['_space_group_symop.id'] 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('After category creation, names in cat ->' + repr(__pycitems)) 135s 135s __loop_range2 = range(len(ciffile[__pycitems[0]])) 135s for ns in __loop_range2: 135s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 135s bxyz,tran = Closest( axyz,a2,ciffile) 135s 135s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 135s 135s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 135s 135s 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 }"] 135s 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 }'] 135s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 135s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 135s def Symop (n,t,ciffile): 135s d = drel_runtime.drel_add(t,5) 135s 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])) 135s 135s 135s return Symop 135s 135s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 135s def SymKey (s,ciffile): 135s if s=='.': 135s n = 1 135s 135s else: 135s n = int( s[0]) 135s 135s SymKey = n 135s 135s 135s return SymKey 135s 135s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 135s def SymLat (s,ciffile): 135s if s[0]==' ': 135s v = StarList([5,5,5]) 135s 135s else: 135s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 135s 135s SymLat = numpy.subtract(v,5) 135s 135s 135s return SymLat 135s 135s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 135s def Closest (v,w,ciffile): 135s d = numpy.subtract(v,w) 135s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 135s 135s Closest = list( [drel_runtime.drel_add(v,t),t]) 135s 135s 135s return Closest 135s 135s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 135s def AtomType (s,ciffile): 135s m = len( s) 135s n = 1 135s 135s if m>1 and s[1] not in '0123456789': 135s n = 2 135s 135s 135s if m>2 and s[2] in '+-': 135s n = 3 135s 135s 135s if m>3 and s[3] in '+-': 135s n = 4 135s 135s 135s AtomType = s[0:n] 135s 135s 135s return AtomType 135s 135s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 135s def SeitzFromJones (j,ciffile): 135s joneschrs = "123456xyz/,+- " 135s 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') 135s 135s axis = 0 135s 135s sign = 1 135s 135s inum = 0 135s 135s for i in range(0,numpy.subtract(len( j),1)+1,1): 135s c = j[i] 135s if c not in joneschrs: 135s print( 'illegal char in symmetry xyz') 135s 135s 135s if c==' ': 135s continue 135s 135s 135s if c==',': 135s axis = drel_runtime.aug_add(axis,1) 135s inum = 0 135s 135s sign = 1 135s 135s 135s elif c=='+': 135s sign = drel_runtime.drel_dot(+1,1) 135s 135s elif c=='-': 135s sign = drel_runtime.drel_dot(-1,1) 135s 135s elif c=='x': 135s s[axis,0] = sign 135s 135s elif c=='y': 135s s[axis,1] = sign 135s 135s elif c=='z': 135s s[axis,2] = sign 135s 135s else: 135s if inum==0: 135s m = int( c) 135s 135s if inum==1 and c!='/': 135s print( 'illegal num in symmetry xyz') 135s 135s 135s if inum==2: 135s n = int( c) 135s if n==5: 135s print( 'illegal translation in symmetry xyz') 135s 135s 135s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 135s 135s sign = 1 135s 135s 135s 135s inum = drel_runtime.aug_add(inum,1) 135s 135s 135s 135s 135s 135s SeitzFromJones = s 135s 135s 135s return SeitzFromJones 135s 135s Set sub_subject to space_group_symop 135s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 135s def SymEquiv (c,x,ciffile): 135s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 135s 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)) 135s 135s 135s return SymEquiv 136s . 136s CIF_CORE3.0.06 is a DDLm dictionary 136s Import mode All applied to following frames 136s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 136s COM_VAL1.4.05 is a DDLm dictionary 136s Import mode All applied to following frames 136s [] 136s Loopable cats:[] 136s Expansion list:{} 136s Expansion cat/obj values: {} 136s Keys for categories{} 136s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 136s TEMPL_ATTR1.4.08 is a DDLm dictionary 136s Import mode All applied to following frames 136s [] 136s Loopable cats:[] 136s Expansion list:{} 136s Expansion cat/obj values: {} 136s Keys for categories{} 136s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 136s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 136s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 136s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 136s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 136s Doing full dictionary initialisation 136s Target id: _geom_angle.value 136s Found explicit loop category alias: a for geom_angle 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_site 136s Target id: _refine_diff.density_min 136s Target id: _refln.a_meas 136s Target id: geom_angle 136s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 136s dmin = ciffile['_geom.bond_distance_min'] 136s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 136s print('names in cat = %s' % repr(__pyallitems)) 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('names in cat -> %s' % repr(__pycitems)) 136s if len(__pycitems)==0: 136s __pydummy = ciffile['_model_site.label'] 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('After category creation, names in cat ->' + repr(__pycitems)) 136s 136s __loop_range1 = range(len(ciffile[__pycitems[0]])) 136s for i in __loop_range1: 136s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 136s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 136s print('names in cat = %s' % repr(__pyallitems)) 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('names in cat -> %s' % repr(__pycitems)) 136s if len(__pycitems)==0: 136s __pydummy = ciffile['_model_site.label'] 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('After category creation, names in cat ->' + repr(__pycitems)) 136s 136s __loop_range2 = range(len(ciffile[__pycitems[0]])) 136s for j in __loop_range2: 136s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 136s continue 136s 136s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 136s 136s d1 = numpy.linalg.norm( v1) 136s 136s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 136s continue 136s 136s 136s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 136s 136s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 136s print('names in cat = %s' % repr(__pyallitems)) 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('names in cat -> %s' % repr(__pycitems)) 136s if len(__pycitems)==0: 136s __pydummy = ciffile['_model_site.label'] 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('After category creation, names in cat ->' + repr(__pycitems)) 136s 136s __loop_range3 = range(len(ciffile[__pycitems[0]])) 136s __loop_range3 = [a for a in __loop_range3 if a > j] 136s for k in __loop_range3: 136s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 136s continue 136s 136s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 136s 136s d2 = numpy.linalg.norm( v2) 136s 136s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 136s continue 136s 136s 136s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 136s 136s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 136s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 136s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 136s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 136s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 136s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 136s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 136s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 136s 136s 136s 136s 136s 136s 136s 136s 136s Target id: _atom_type_scat.dispersion 136s Found explicit loop category alias: s for atom_type_scat 136s Target id: _cell.convert_uij_to_betaij 136s Found explicit loop category alias: c for cell 136s Target id: _space_group_symop.r 136s Target id: _atom_sites_cartn_transform.mat_23 136s Target id: _atom_sites_cartn_transform.mat_31 136s Target id: _refln.b_meas 136s Target id: _atom_type_scat.cromer_mann_coeffs 136s Found explicit loop category alias: t for atom_type_scat 136s Target id: geom_contact 136s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 136s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 136s print('names in cat = %s' % repr(__pyallitems)) 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('names in cat -> %s' % repr(__pycitems)) 136s if len(__pycitems)==0: 136s __pydummy = ciffile['_model_site.label'] 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('After category creation, names in cat ->' + repr(__pycitems)) 136s 136s __loop_range1 = range(len(ciffile[__pycitems[0]])) 136s for __pi1 in __loop_range1: 136s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 136s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 136s 136s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 136s print('names in cat = %s' % repr(__pyallitems)) 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('names in cat -> %s' % repr(__pycitems)) 136s if len(__pycitems)==0: 136s __pydummy = ciffile['_model_site.label'] 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('After category creation, names in cat ->' + repr(__pycitems)) 136s 136s __loop_range2 = range(len(ciffile[__pycitems[0]])) 136s for __pi2 in __loop_range2: 136s if ciffile["_model_site.symop"][__pi2]!='1_555': 136s continue 136s 136s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 136s 136s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 136s 136s label = ciffile["_model_site.label"][__pi2] 136s 136s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 136s print('names in cat = %s' % repr(__pyallitems)) 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('names in cat -> %s' % repr(__pycitems)) 136s if len(__pycitems)==0: 136s __pydummy = ciffile['_space_group_symop.id'] 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('After category creation, names in cat ->' + repr(__pycitems)) 136s 136s __loop_range3 = range(len(ciffile[__pycitems[0]])) 136s for ns in __loop_range3: 136s 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]) 136s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 136s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 136s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 136s tran = list( StarList([i,j,k])) 136s bxyz = drel_runtime.drel_add(axyz,tran) 136s 136s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 136s 136s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 136s 136s if dradc: 136s continue 136s 136s 136s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 136s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 136s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 136s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 136s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 136s 136s 136s 136s 136s 136s 136s 136s 136s 136s 136s 136s 136s Target id: _refln.f_meas 136s Target id: _atom_type_scat.hi_ang_fox_coeffs 136s Found explicit loop category alias: t for atom_type_scat 136s Target id: _geom_hbond.distance_ha 136s Found explicit loop category alias: g for geom_hbond 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_site 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_site 136s Target id: _model_site.radius_contact 136s Found explicit loop category alias: m for model_site 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_type 136s Target id: _refln.hkl 136s Found explicit loop category alias: r for refln 136s Target id: _refln.form_factor_table 136s Found explicit loop category alias: r for refln 136s Target id: _atom_sites_fract_transform.vector 136s Found explicit loop category alias: t for atom_sites_fract_transform 136s Target id: _refln.f_complex 136s Found explicit loop category alias: r for refln 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_type_scat 136s Target id: _refln.a_calc 136s Target id: _refine_ls.f_calc_precision 136s Target id: _refln.f_calc 136s Target id: _cell_measurement_refln.hkl 136s Found explicit loop category alias: c for cell_measurement_refln 136s Target id: _cell.reciprocal_orthogonal_matrix 136s Target id: _cell.vector_b 136s Target id: _diffrn_standard_refln.hkl 136s Found explicit loop category alias: d for diffrn_standard_refln 136s Target id: _diffrn_refln.hkl 136s Found explicit loop category alias: a for diffrn_refln 136s Target id: _atom_sites_cartn_transform.vector 136s Target id: _atom_site.type_symbol 136s Target id: _cell.reciprocal_angle_alpha 136s Found explicit loop category alias: c for cell 136s Target id: _model_site.adp_matrix_beta 136s Found explicit loop category alias: m for model_site 136s Set sub_subject to atom_site 136s Set sub_subject to space_group_symop 136s Target id: _cell.convert_uiso_to_uij 136s Found explicit loop category alias: c for cell 136s Target id: _atom_sites_cartn_transform.mat_32 136s Target id: _atom_site_aniso.matrix_b 136s Found explicit loop category alias: a for atom_site_aniso 136s Target id: geom_bond 136s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 136s dmin = ciffile['_geom.bond_distance_min'] 136s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 136s print('names in cat = %s' % repr(__pyallitems)) 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('names in cat -> %s' % repr(__pycitems)) 136s if len(__pycitems)==0: 136s __pydummy = ciffile['_model_site.label'] 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('After category creation, names in cat ->' + repr(__pycitems)) 136s 136s __loop_range1 = range(len(ciffile[__pycitems[0]])) 136s for i in __loop_range1: 136s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 136s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 136s print('names in cat = %s' % repr(__pyallitems)) 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('names in cat -> %s' % repr(__pycitems)) 136s if len(__pycitems)==0: 136s __pydummy = ciffile['_model_site.label'] 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('After category creation, names in cat ->' + repr(__pycitems)) 136s 136s __loop_range2 = range(len(ciffile[__pycitems[0]])) 136s for j in __loop_range2: 136s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 136s continue 136s 136s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 136s 136s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 136s continue 136s 136s 136s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 136s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 136s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 136s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 136s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 136s 136s 136s 136s 136s 136s 136s Target id: _cell.reciprocal_length_c 136s Target id: _model_site.cartn_xyz 136s Found explicit loop category alias: m for model_site 136s Target id: _atom_type.key 136s Target id: _atom_site.fract_xyz 136s Found explicit loop category alias: a for atom_site 136s Target id: _cell.reciprocal_length_a 136s Target id: _geom_contact.distance 136s Found explicit loop category alias: c for geom_contact 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_site 136s Target id: _atom_sites_cartn_transform.mat_12 136s Target id: _display_colour.rgb 136s Found explicit loop category alias: c for display_colour 136s Target id: _space_group_symop.seitz_matrix 136s Target id: _exptl_crystal.density_diffrn 136s Target id: atom_type 136s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 136s typelist = list() 136s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 136s print('names in cat = %s' % repr(__pyallitems)) 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('names in cat -> %s' % repr(__pycitems)) 136s if len(__pycitems)==0: 136s __pydummy = ciffile['_atom_site.label'] 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('After category creation, names in cat ->' + repr(__pycitems)) 136s 136s __loop_range1 = range(len(ciffile[__pycitems[0]])) 136s for __pi1 in __loop_range1: 136s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 136s if type not in typelist: 136s typelist = drel_runtime.aug_append(typelist,type) 136s 136s 136s 136s for type in copy(typelist): 136s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 136s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 136s 136s 136s 136s Target id: _diffrn_reflns.limit_max 136s Found explicit loop category alias: t for diffrn_reflns 136s Target id: _cell.metric_tensor 136s Found explicit loop category alias: c for cell 136s Target id: _atom_type_scat.dispersion_imag 136s Found explicit loop category alias: q for atom_type_scat 136s Target id: _diffrn_reflns_transf_matrix.tij 136s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 136s Target id: _model_site.fract_xyz 136s Found explicit loop category alias: m for model_site 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_site 136s Target id: _model_site.adp_eigen_system 136s Target id: _atom_type_scat.dispersion_real 136s Found explicit loop category alias: q for atom_type_scat 136s Target id: _atom_type.radius_contact 136s Target id: _atom_sites_cartn_transform.matrix 136s Target id: _cell.vector_c 136s Target id: _refln.phase_calc 136s Target id: _geom_hbond.angle_dha 136s Found explicit loop category alias: a for geom_hbond 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_site 136s Target id: geom_torsion 136s Syntax error at position 1410, line 69763 token =, value = 136s Surrounding text: .atom_site_label_1 = m1.label 136s .atom_site_label_2 *= m2.label 136s .atom_site_label_3 = m3.label 136s 136s Syntax error in method for geom_torsion; leaving as is 136s ("", 'SyntaxError()') 136s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 136s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 136s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 136s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 136s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 136s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 136s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 136s tok = call_errorfunc(self.errorfunc, errtoken, self) 136s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 136s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 136s r = errorfunc(token) 136s ^^^^^^^^^^^^^^^^ 136s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 136s raise SyntaxError 136s None 136s Target id: _cell.reciprocal_vector_a 136s Found explicit loop category alias: c for cell 136s Target id: _refine_diff.density_rms 136s Target id: _refln.f_squared_meas 136s Target id: _space_group_symop.rt 136s Target id: _cell.reciprocal_metric_tensor 136s Found explicit loop category alias: c for cell 136s Target id: _atom_site.site_symmetry_multiplicity 136s Found explicit loop category alias: a for atom_site 136s Target id: _atom_site.cartn_xyz 136s Found explicit loop category alias: a for atom_site 136s Target id: _atom_site.tensor_beta 136s Found explicit loop category alias: a for atom_site 136s Target id: _diffrn_orient_matrix.ubij 136s Found explicit loop category alias: o for diffrn_orient_matrix 136s Target id: _space_group.crystal_system 136s Target id: _cell.reciprocal_vector_c 136s Found explicit loop category alias: c for cell 136s Target id: _space_group_symop.t 136s Target id: _refln.f_squared_meas_su 136s Target id: _atom_sites_cartn_transform.mat_11 136s Target id: _atom_sites_cartn_transform.mat_21 136s Target id: _refine_ls.r_factor_all 136s Target id: _reflns.limit_min 136s Found explicit loop category alias: t for reflns 136s Target id: _refine_diff.density_max 136s Target id: _atom_sites_cartn_transform.mat_33 136s Target id: _diffrn_reflns.limit_min 136s Found explicit loop category alias: t for diffrn_reflns 136s Target id: _atom_sites_cartn_transform.mat_13 136s Target id: _space_group.multiplicity 136s Target id: _model_site.radius_bond 136s Found explicit loop category alias: m for model_site 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_type 136s Target id: _cell.atomic_mass 136s Target id: _refln.sin_theta_over_lambda 136s Found explicit loop category alias: r for refln 136s Target id: _atom_site_aniso.matrix_u 136s Found explicit loop category alias: a for atom_site_aniso 136s Target id: _refln.f_squared_calc 136s Target id: _diffrn_orient_refln.hkl 136s Found explicit loop category alias: a for diffrn_orient_refln 136s Target id: _atom_site_aniso.type_symbol 136s Target id: _cell.reciprocal_length_b 136s Target id: _atom_sites_fract_transform.matrix 136s Found explicit loop category alias: a for atom_sites_fract_transform 136s Target id: _geom_hbond.distance_da 136s Found explicit loop category alias: g for geom_hbond 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_site 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_site 136s Target id: _atom_sites_cartn_transform.mat_22 136s Target id: _exptl_crystal_face.hkl 136s Found explicit loop category alias: f for exptl_crystal_face 136s Target id: _cell.reciprocal_vector_b 136s Found explicit loop category alias: c for cell 136s Target id: _refln.d_spacing 136s Target id: model_site 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_type 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_type 136s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 136s atomlist = list() 136s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 136s print('names in cat = %s' % repr(__pyallitems)) 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('names in cat -> %s' % repr(__pycitems)) 136s if len(__pycitems)==0: 136s __pydummy = ciffile['_atom_site.label'] 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('After category creation, names in cat ->' + repr(__pycitems)) 136s 136s __loop_range1 = range(len(ciffile[__pycitems[0]])) 136s for __pi1 in __loop_range1: 136s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 136s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 136s 136s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 136s 136s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 136s 136s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 136s 136s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 136s 136s 136s molelist = list() 136s dmin = ciffile['_geom.bond_distance_min'] 136s m = 0 136s n = 0 136s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 136s if m1!=0: 136s continue 136s 136s m = drel_runtime.aug_add(m,1) 136s 136s n = drel_runtime.aug_add(n,1) 136s 136s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 136s 136s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 136s 136s while True: 136s connect = "no" 136s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 136s if m2!=m: 136s continue 136s 136s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 136s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 136s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 136s print('names in cat = %s' % repr(__pyallitems)) 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('names in cat -> %s' % repr(__pycitems)) 136s if len(__pycitems)==0: 136s __pydummy = ciffile['_space_group_symop.id'] 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('After category creation, names in cat ->' + repr(__pycitems)) 136s 136s __loop_range2 = range(len(ciffile[__pycitems[0]])) 136s for ns in __loop_range2: 136s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 136s bxyz,tran = Closest( axyz,a2,ciffile) 136s 136s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 136s 136s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 136s 136s 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 }"] 138s 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 }'] 138s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 138s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 138s def Symop (n,t,ciffile): 138s d = drel_runtime.drel_add(t,5) 138s 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])) 138s 138s 138s return Symop 138s 138s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 138s def SymKey (s,ciffile): 138s if s=='.': 138s n = 1 138s 138s else: 138s n = int( s[0]) 138s 138s SymKey = n 138s 138s 138s return SymKey 138s 138s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 138s def SymLat (s,ciffile): 138s if s[0]==' ': 138s v = StarList([5,5,5]) 138s 138s else: 138s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 138s 138s SymLat = numpy.subtract(v,5) 138s 138s 138s return SymLat 138s 138s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 138s def Closest (v,w,ciffile): 138s d = numpy.subtract(v,w) 138s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 138s 138s Closest = list( [drel_runtime.drel_add(v,t),t]) 138s 138s 138s return Closest 138s 138s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 138s def AtomType (s,ciffile): 138s m = len( s) 138s n = 1 138s 138s if m>1 and s[1] not in '0123456789': 138s n = 2 138s 138s 138s if m>2 and s[2] in '+-': 138s n = 3 138s 138s 138s if m>3 and s[3] in '+-': 138s n = 4 138s 138s 138s AtomType = s[0:n] 138s 138s 138s return AtomType 138s 138s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 138s def SeitzFromJones (j,ciffile): 138s joneschrs = "123456xyz/,+- " 138s 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') 138s 138s axis = 0 138s 138s sign = 1 138s 138s inum = 0 138s 138s for i in range(0,numpy.subtract(len( j),1)+1,1): 138s c = j[i] 138s if c not in joneschrs: 138s print( 'illegal char in symmetry xyz') 138s 138s 138s if c==' ': 138s continue 138s 138s 138s if c==',': 138s axis = drel_runtime.aug_add(axis,1) 138s inum = 0 138s 138s sign = 1 138s 138s 138s elif c=='+': 138s sign = drel_runtime.drel_dot(+1,1) 138s 138s elif c=='-': 138s sign = drel_runtime.drel_dot(-1,1) 138s 138s elif c=='x': 138s s[axis,0] = sign 138s 138s elif c=='y': 138s s[axis,1] = sign 138s 138s elif c=='z': 138s s[axis,2] = sign 138s 138s else: 138s if inum==0: 138s m = int( c) 138s 138s if inum==1 and c!='/': 138s print( 'illegal num in symmetry xyz') 138s 138s 138s if inum==2: 138s n = int( c) 138s if n==5: 138s print( 'illegal translation in symmetry xyz') 138s 138s 138s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 138s 138s sign = 1 138s 138s 138s 138s inum = drel_runtime.aug_add(inum,1) 138s 138s 138s 138s 138s 138s SeitzFromJones = s 138s 138s 138s return SeitzFromJones 138s 138s Set sub_subject to space_group_symop 138s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 138s def SymEquiv (c,x,ciffile): 138s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 138s 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)) 138s 138s 138s return SymEquiv 138s 138s CIF_CORE3.0.06 is a DDLm dictionary 138s Import mode All applied to following frames 138s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 138s COM_VAL1.4.05 is a DDLm dictionary 138s Import mode All applied to following frames 138s [] 138s Loopable cats:[] 138s Expansion list:{} 138s Expansion cat/obj values: {} 138s Keys for categories{} 138s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 138s TEMPL_ATTR1.4.08 is a DDLm dictionary 138s Import mode All applied to following frames 138s [] 138s Loopable cats:[] 138s Expansion list:{} 138s Expansion cat/obj values: {} 138s Keys for categories{} 138s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 138s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 138s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 138s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 138s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 138s Doing full dictionary initialisation 138s Target id: _geom_angle.value 138s Found explicit loop category alias: a for geom_angle 138s Found category used as item tag: subscribing 138s Set sub_subject to atom_site 138s Target id: _refine_diff.density_min 138s Target id: _refln.a_meas 138s Target id: geom_angle 138s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 138s dmin = ciffile['_geom.bond_distance_min'] 138s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 138s print('names in cat = %s' % repr(__pyallitems)) 138s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 138s print('names in cat -> %s' % repr(__pycitems)) 138s if len(__pycitems)==0: 138s __pydummy = ciffile['_model_site.label'] 138s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 138s print('After category creation, names in cat ->' + repr(__pycitems)) 138s 138s __loop_range1 = range(len(ciffile[__pycitems[0]])) 138s for i in __loop_range1: 138s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 138s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 138s print('names in cat = %s' % repr(__pyallitems)) 138s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 138s print('names in cat -> %s' % repr(__pycitems)) 138s if len(__pycitems)==0: 138s __pydummy = ciffile['_model_site.label'] 138s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 138s print('After category creation, names in cat ->' + repr(__pycitems)) 138s 138s __loop_range2 = range(len(ciffile[__pycitems[0]])) 138s for j in __loop_range2: 138s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 138s continue 138s 138s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 138s 138s d1 = numpy.linalg.norm( v1) 138s 138s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 138s continue 138s 138s 138s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 138s 138s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 138s print('names in cat = %s' % repr(__pyallitems)) 138s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 138s print('names in cat -> %s' % repr(__pycitems)) 138s if len(__pycitems)==0: 138s __pydummy = ciffile['_model_site.label'] 138s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 138s print('After category creation, names in cat ->' + repr(__pycitems)) 138s 138s __loop_range3 = range(len(ciffile[__pycitems[0]])) 138s __loop_range3 = [a for a in __loop_range3 if a > j] 138s for k in __loop_range3: 138s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 138s continue 138s 138s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 138s 138s d2 = numpy.linalg.norm( v2) 138s 138s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 138s continue 138s 138s 138s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 138s 138s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 138s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 138s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 138s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 138s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 138s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 138s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 138s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 138s 138s 138s 138s 138s 138s 138s 138s 138s Target id: _atom_type_scat.dispersion 138s Found explicit loop category alias: s for atom_type_scat 138s Target id: _cell.convert_uij_to_betaij 138s Found explicit loop category alias: c for cell 138s Target id: _space_group_symop.r 138s Target id: _atom_sites_cartn_transform.mat_23 138s Target id: _atom_sites_cartn_transform.mat_31 138s Target id: _refln.b_meas 138s Target id: _atom_type_scat.cromer_mann_coeffs 138s Found explicit loop category alias: t for atom_type_scat 138s Target id: geom_contact 138s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 138s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 138s print('names in cat = %s' % repr(__pyallitems)) 138s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 138s print('names in cat -> %s' % repr(__pycitems)) 138s if len(__pycitems)==0: 138s __pydummy = ciffile['_model_site.label'] 138s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 138s print('After category creation, names in cat ->' + repr(__pycitems)) 138s 138s __loop_range1 = range(len(ciffile[__pycitems[0]])) 138s for __pi1 in __loop_range1: 138s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 138s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 138s 138s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 138s print('names in cat = %s' % repr(__pyallitems)) 138s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 138s print('names in cat -> %s' % repr(__pycitems)) 138s if len(__pycitems)==0: 138s __pydummy = ciffile['_model_site.label'] 138s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 138s print('After category creation, names in cat ->' + repr(__pycitems)) 138s 138s __loop_range2 = range(len(ciffile[__pycitems[0]])) 138s for __pi2 in __loop_range2: 138s if ciffile["_model_site.symop"][__pi2]!='1_555': 138s continue 138s 138s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 138s 138s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 138s 138s label = ciffile["_model_site.label"][__pi2] 138s 138s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 138s print('names in cat = %s' % repr(__pyallitems)) 138s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 138s print('names in cat -> %s' % repr(__pycitems)) 138s if len(__pycitems)==0: 138s __pydummy = ciffile['_space_group_symop.id'] 138s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 138s print('After category creation, names in cat ->' + repr(__pycitems)) 138s 138s __loop_range3 = range(len(ciffile[__pycitems[0]])) 138s for ns in __loop_range3: 138s 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]) 138s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 138s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 138s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 138s tran = list( StarList([i,j,k])) 138s bxyz = drel_runtime.drel_add(axyz,tran) 138s 138s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 138s 138s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 138s 138s if dradc: 138s continue 138s 138s 138s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 138s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 138s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 138s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 138s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 138s 138s 138s 138s 138s 138s 138s 138s 138s 138s 138s 138s 138s Target id: _refln.f_meas 138s Target id: _atom_type_scat.hi_ang_fox_coeffs 138s Found explicit loop category alias: t for atom_type_scat 138s Target id: _geom_hbond.distance_ha 138s Found explicit loop category alias: g for geom_hbond 138s Found category used as item tag: subscribing 138s Set sub_subject to atom_site 138s Found category used as item tag: subscribing 138s Set sub_subject to atom_site 138s Target id: _model_site.radius_contact 138s Found explicit loop category alias: m for model_site 138s Found category used as item tag: subscribing 138s Set sub_subject to atom_type 138s Target id: _refln.hkl 138s Found explicit loop category alias: r for refln 138s Target id: _refln.form_factor_table 138s Found explicit loop category alias: r for refln 138s Target id: _atom_sites_fract_transform.vector 138s Found explicit loop category alias: t for atom_sites_fract_transform 138s Target id: _refln.f_complex 138s Found explicit loop category alias: r for refln 138s Found category used as item tag: subscribing 138s Set sub_subject to atom_type_scat 138s Target id: _refln.a_calc 138s Target id: _refine_ls.f_calc_precision 138s Target id: _refln.f_calc 138s Target id: _cell_measurement_refln.hkl 138s Found explicit loop category alias: c for cell_measurement_refln 138s Target id: _cell.reciprocal_orthogonal_matrix 138s Target id: _cell.vector_b 138s Target id: _diffrn_standard_refln.hkl 138s Found explicit loop category alias: d for diffrn_standard_refln 138s Target id: _diffrn_refln.hkl 138s Found explicit loop category alias: a for diffrn_refln 138s Target id: _atom_sites_cartn_transform.vector 138s Target id: _atom_site.type_symbol 138s Target id: _cell.reciprocal_angle_alpha 138s Found explicit loop category alias: c for cell 138s Target id: _model_site.adp_matrix_beta 138s Found explicit loop category alias: m for model_site 138s Set sub_subject to atom_site 138s Set sub_subject to space_group_symop 138s Target id: _cell.convert_uiso_to_uij 138s Found explicit loop category alias: c for cell 138s Target id: _atom_sites_cartn_transform.mat_32 138s Target id: _atom_site_aniso.matrix_b 138s Found explicit loop category alias: a for atom_site_aniso 138s Target id: geom_bond 138s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 138s dmin = ciffile['_geom.bond_distance_min'] 138s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 138s print('names in cat = %s' % repr(__pyallitems)) 138s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 138s print('names in cat -> %s' % repr(__pycitems)) 138s if len(__pycitems)==0: 138s __pydummy = ciffile['_model_site.label'] 138s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 138s print('After category creation, names in cat ->' + repr(__pycitems)) 138s 138s __loop_range1 = range(len(ciffile[__pycitems[0]])) 138s for i in __loop_range1: 138s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 138s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 138s print('names in cat = %s' % repr(__pyallitems)) 138s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 138s print('names in cat -> %s' % repr(__pycitems)) 138s if len(__pycitems)==0: 138s __pydummy = ciffile['_model_site.label'] 138s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 138s print('After category creation, names in cat ->' + repr(__pycitems)) 138s 138s __loop_range2 = range(len(ciffile[__pycitems[0]])) 138s for j in __loop_range2: 138s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 138s continue 138s 138s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 138s 138s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 138s continue 138s 138s 138s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 138s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 138s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 138s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 138s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 138s 138s 138s 138s 138s 138s 138s Target id: _cell.reciprocal_length_c 138s Target id: _model_site.cartn_xyz 138s Found explicit loop category alias: m for model_site 138s Target id: _atom_type.key 138s Target id: _atom_site.fract_xyz 138s Found explicit loop category alias: a for atom_site 138s Target id: _cell.reciprocal_length_a 138s Target id: _geom_contact.distance 138s Found explicit loop category alias: c for geom_contact 138s Found category used as item tag: subscribing 138s Set sub_subject to atom_site 138s Target id: _atom_sites_cartn_transform.mat_12 138s Target id: _display_colour.rgb 138s Found explicit loop category alias: c for display_colour 138s Target id: _space_group_symop.seitz_matrix 138s Target id: _exptl_crystal.density_diffrn 138s Target id: atom_type 138s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 138s typelist = list() 138s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 138s print('names in cat = %s' % repr(__pyallitems)) 138s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 138s print('names in cat -> %s' % repr(__pycitems)) 138s if len(__pycitems)==0: 138s __pydummy = ciffile['_atom_site.label'] 138s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 138s print('After category creation, names in cat ->' + repr(__pycitems)) 138s 138s __loop_range1 = range(len(ciffile[__pycitems[0]])) 138s for __pi1 in __loop_range1: 138s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 138s if type not in typelist: 138s typelist = drel_runtime.aug_append(typelist,type) 138s 138s 138s 138s for type in copy(typelist): 138s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 138s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 138s 138s 138s 138s Target id: _diffrn_reflns.limit_max 138s Found explicit loop category alias: t for diffrn_reflns 138s Target id: _cell.metric_tensor 138s Found explicit loop category alias: c for cell 138s Target id: _atom_type_scat.dispersion_imag 138s Found explicit loop category alias: q for atom_type_scat 138s Target id: _diffrn_reflns_transf_matrix.tij 138s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 138s Target id: _model_site.fract_xyz 138s Found explicit loop category alias: m for model_site 138s Found category used as item tag: subscribing 138s Set sub_subject to atom_site 138s Target id: _model_site.adp_eigen_system 138s Target id: _atom_type_scat.dispersion_real 138s Found explicit loop category alias: q for atom_type_scat 138s Target id: _atom_type.radius_contact 138s Target id: _atom_sites_cartn_transform.matrix 138s Target id: _cell.vector_c 138s Target id: _refln.phase_calc 138s Target id: _geom_hbond.angle_dha 138s Found explicit loop category alias: a for geom_hbond 138s Found category used as item tag: subscribing 138s Set sub_subject to atom_site 138s Target id: geom_torsion 138s Syntax error at position 1410, line 75817 token =, value = 138s Surrounding text: .atom_site_label_1 = m1.label 138s .atom_site_label_2 *= m2.label 138s .atom_site_label_3 = m3.label 138s 138s Syntax error in method for geom_torsion; leaving as is 138s ("", 'SyntaxError()') 138s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 138s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 138s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 138s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 138s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 138s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 138s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 138s tok = call_errorfunc(self.errorfunc, errtoken, self) 138s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 138s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 138s r = errorfunc(token) 138s ^^^^^^^^^^^^^^^^ 138s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 138s raise SyntaxError 138s None 138s Target id: _cell.reciprocal_vector_a 138s Found explicit loop category alias: c for cell 138s Target id: _refine_diff.density_rms 138s Target id: _refln.f_squared_meas 138s Target id: _space_group_symop.rt 138s Target id: _cell.reciprocal_metric_tensor 138s Found explicit loop category alias: c for cell 138s Target id: _atom_site.site_symmetry_multiplicity 138s Found explicit loop category alias: a for atom_site 138s Target id: _atom_site.cartn_xyz 138s Found explicit loop category alias: a for atom_site 138s Target id: _atom_site.tensor_beta 138s Found explicit loop category alias: a for atom_site 138s Target id: _diffrn_orient_matrix.ubij 138s Found explicit loop category alias: o for diffrn_orient_matrix 138s Target id: _space_group.crystal_system 138s Target id: _cell.reciprocal_vector_c 138s Found explicit loop category alias: c for cell 138s Target id: _space_group_symop.t 138s Target id: _refln.f_squared_meas_su 138s Target id: _atom_sites_cartn_transform.mat_11 138s Target id: _atom_sites_cartn_transform.mat_21 138s Target id: _refine_ls.r_factor_all 138s Target id: _reflns.limit_min 138s Found explicit loop category alias: t for reflns 138s Target id: _refine_diff.density_max 138s Target id: _atom_sites_cartn_transform.mat_33 138s Target id: _diffrn_reflns.limit_min 138s Found explicit loop category alias: t for diffrn_reflns 138s Target id: _atom_sites_cartn_transform.mat_13 138s Target id: _space_group.multiplicity 138s Target id: _model_site.radius_bond 138s Found explicit loop category alias: m for model_site 138s Found category used as item tag: subscribing 138s Set sub_subject to atom_type 138s Target id: _cell.atomic_mass 138s Target id: _refln.sin_theta_over_lambda 138s Found explicit loop category alias: r for refln 138s Target id: _atom_site_aniso.matrix_u 138s Found explicit loop category alias: a for atom_site_aniso 138s Target id: _refln.f_squared_calc 138s Target id: _diffrn_orient_refln.hkl 138s Found explicit loop category alias: a for diffrn_orient_refln 138s Target id: _atom_site_aniso.type_symbol 138s Target id: _cell.reciprocal_length_b 138s Target id: _atom_sites_fract_transform.matrix 138s Found explicit loop category alias: a for atom_sites_fract_transform 138s Target id: _geom_hbond.distance_da 138s Found explicit loop category alias: g for geom_hbond 138s Found category used as item tag: subscribing 138s Set sub_subject to atom_site 138s Found category used as item tag: subscribing 138s Set sub_subject to atom_site 138s Target id: _atom_sites_cartn_transform.mat_22 138s Target id: _exptl_crystal_face.hkl 138s Found explicit loop category alias: f for exptl_crystal_face 138s Target id: _cell.reciprocal_vector_b 138s Found explicit loop category alias: c for cell 138s Target id: _refln.d_spacing 138s Target id: model_site 138s Found category used as item tag: subscribing 138s Set sub_subject to atom_type 138s Found category used as item tag: subscribing 138s Set sub_subject to atom_type 138s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 138s atomlist = list() 138s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 138s print('names in cat = %s' % repr(__pyallitems)) 138s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 138s print('names in cat -> %s' % repr(__pycitems)) 138s if len(__pycitems)==0: 138s __pydummy = ciffile['_atom_site.label'] 138s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 138s print('After category creation, names in cat ->' + repr(__pycitems)) 138s 138s __loop_range1 = range(len(ciffile[__pycitems[0]])) 138s for __pi1 in __loop_range1: 138s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 138s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 138s 138s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 138s 138s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 138s 138s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 138s 138s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 138s 138s 138s molelist = list() 138s dmin = ciffile['_geom.bond_distance_min'] 138s m = 0 138s n = 0 138s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 138s if m1!=0: 138s continue 138s 138s m = drel_runtime.aug_add(m,1) 138s 138s n = drel_runtime.aug_add(n,1) 138s 138s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 138s 138s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 138s 138s while True: 138s connect = "no" 138s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 138s if m2!=m: 138s continue 138s 138s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 138s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 138s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 138s print('names in cat = %s' % repr(__pyallitems)) 138s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 138s print('names in cat -> %s' % repr(__pycitems)) 138s if len(__pycitems)==0: 138s __pydummy = ciffile['_space_group_symop.id'] 138s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 138s print('After category creation, names in cat ->' + repr(__pycitems)) 138s 138s __loop_range2 = range(len(ciffile[__pycitems[0]])) 138s for ns in __loop_range2: 138s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 138s bxyz,tran = Closest( axyz,a2,ciffile) 138s 138s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 138s 138s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 138s 138s 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 }"] 138s 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 }'] 138s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 138s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 138s def Symop (n,t,ciffile): 138s d = drel_runtime.drel_add(t,5) 138s 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])) 138s 138s 138s return Symop 138s 138s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 138s def SymKey (s,ciffile): 138s if s=='.': 138s n = 1 138s 138s else: 138s n = int( s[0]) 138s 138s SymKey = n 138s 138s 138s return SymKey 138s 138s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 138s def SymLat (s,ciffile): 138s if s[0]==' ': 138s v = StarList([5,5,5]) 138s 138s else: 138s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 138s 138s SymLat = numpy.subtract(v,5) 138s 138s 138s return SymLat 138s 138s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 138s def Closest (v,w,ciffile): 138s d = numpy.subtract(v,w) 138s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 138s 138s Closest = list( [drel_runtime.drel_add(v,t),t]) 138s 138s 138s return Closest 138s 138s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 138s def AtomType (s,ciffile): 138s m = len( s) 138s n = 1 138s 138s if m>1 and s[1] not in '0123456789': 138s n = 2 138s 138s 138s if m>2 and s[2] in '+-': 138s n = 3 138s 138s 138s if m>3 and s[3] in '+-': 138s n = 4 138s 138s 138s AtomType = s[0:n] 138s 138s 138s return AtomType 138s 138s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 138s def SeitzFromJones (j,ciffile): 138s joneschrs = "123456xyz/,+- " 138s 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') 138s 138s axis = 0 138s 138s sign = 1 138s 138s inum = 0 138s 138s for i in range(0,numpy.subtract(len( j),1)+1,1): 138s c = j[i] 138s if c not in joneschrs: 138s print( 'illegal char in symmetry xyz') 138s 138s 138s if c==' ': 138s continue 138s 138s 138s if c==',': 138s axis = drel_runtime.aug_add(axis,1) 138s inum = 0 138s 138s sign = 1 138s 138s 138s elif c=='+': 138s sign = drel_runtime.drel_dot(+1,1) 138s 138s elif c=='-': 138s sign = drel_runtime.drel_dot(-1,1) 138s 138s elif c=='x': 138s s[axis,0] = sign 138s 138s elif c=='y': 138s s[axis,1] = sign 138s 138s elif c=='z': 138s s[axis,2] = sign 138s 138s else: 138s if inum==0: 138s m = int( c) 138s 138s if inum==1 and c!='/': 138s print( 'illegal num in symmetry xyz') 138s 138s 138s if inum==2: 138s n = int( c) 138s if n==5: 138s print( 'illegal translation in symmetry xyz') 138s 138s 138s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 138s 138s sign = 1 138s 138s 138s 138s inum = drel_runtime.aug_add(inum,1) 138s 138s 138s 138s 138s 138s SeitzFromJones = s 138s 138s 138s return SeitzFromJones 138s 138s Set sub_subject to space_group_symop 138s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 138s def SymEquiv (c,x,ciffile): 138s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 138s 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)) 138s 138s 138s return SymEquiv 139s .s 139s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 139s _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)'] 139s _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)'] 139s _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)'] 139s _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)'] 139s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 139s _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'] 139s Keyed packet: ['o2', '.4009(5)', '.5162(5)', '.2290(11)', '.033(3)', 'Uiso', '1.00000'] 139s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 139s _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)'] 139s _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)'] 139s _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)'] 139s _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)'] 139s _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)'] 139s _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)'] 139s Keyed packet: ['o2', '.029(3)', '.031(3)', '.040(3)', '-.008(3)', '.015(2)', '-.010(2)'] 139s CIF_CORE3.0.06 is a DDLm dictionary 139s Import mode All applied to following frames 140s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 140s COM_VAL1.4.05 is a DDLm dictionary 140s Import mode All applied to following frames 140s [] 140s Loopable cats:[] 140s Expansion list:{} 140s Expansion cat/obj values: {} 140s Keys for categories{} 140s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 140s TEMPL_ATTR1.4.08 is a DDLm dictionary 140s Import mode All applied to following frames 140s [] 140s Loopable cats:[] 140s Expansion list:{} 140s Expansion cat/obj values: {} 140s Keys for categories{} 140s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 140s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 140s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 140s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 140s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 140s Doing full dictionary initialisation 140s Target id: _geom_angle.value 140s Found explicit loop category alias: a for geom_angle 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_site 140s Target id: _refine_diff.density_min 140s Target id: _refln.a_meas 140s Target id: geom_angle 140s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 140s dmin = ciffile['_geom.bond_distance_min'] 140s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 140s print('names in cat = %s' % repr(__pyallitems)) 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('names in cat -> %s' % repr(__pycitems)) 140s if len(__pycitems)==0: 140s __pydummy = ciffile['_model_site.label'] 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('After category creation, names in cat ->' + repr(__pycitems)) 140s 140s __loop_range1 = range(len(ciffile[__pycitems[0]])) 140s for i in __loop_range1: 140s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 140s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 140s print('names in cat = %s' % repr(__pyallitems)) 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('names in cat -> %s' % repr(__pycitems)) 140s if len(__pycitems)==0: 140s __pydummy = ciffile['_model_site.label'] 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('After category creation, names in cat ->' + repr(__pycitems)) 140s 140s __loop_range2 = range(len(ciffile[__pycitems[0]])) 140s for j in __loop_range2: 140s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 140s continue 140s 140s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 140s 140s d1 = numpy.linalg.norm( v1) 140s 140s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 140s continue 140s 140s 140s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 140s 140s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 140s print('names in cat = %s' % repr(__pyallitems)) 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('names in cat -> %s' % repr(__pycitems)) 140s if len(__pycitems)==0: 140s __pydummy = ciffile['_model_site.label'] 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('After category creation, names in cat ->' + repr(__pycitems)) 140s 140s __loop_range3 = range(len(ciffile[__pycitems[0]])) 140s __loop_range3 = [a for a in __loop_range3 if a > j] 140s for k in __loop_range3: 140s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 140s continue 140s 140s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 140s 140s d2 = numpy.linalg.norm( v2) 140s 140s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 140s continue 140s 140s 140s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 140s 140s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 140s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 140s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 140s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 140s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 140s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 140s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 140s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 140s 140s 140s 140s 140s 140s 140s 140s 140s Target id: _atom_type_scat.dispersion 140s Found explicit loop category alias: s for atom_type_scat 140s Target id: _cell.convert_uij_to_betaij 140s Found explicit loop category alias: c for cell 140s Target id: _space_group_symop.r 140s Target id: _atom_sites_cartn_transform.mat_23 140s Target id: _atom_sites_cartn_transform.mat_31 140s Target id: _refln.b_meas 140s Target id: _atom_type_scat.cromer_mann_coeffs 140s Found explicit loop category alias: t for atom_type_scat 140s Target id: geom_contact 140s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 140s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 140s print('names in cat = %s' % repr(__pyallitems)) 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('names in cat -> %s' % repr(__pycitems)) 140s if len(__pycitems)==0: 140s __pydummy = ciffile['_model_site.label'] 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('After category creation, names in cat ->' + repr(__pycitems)) 140s 140s __loop_range1 = range(len(ciffile[__pycitems[0]])) 140s for __pi1 in __loop_range1: 140s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 140s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 140s 140s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 140s print('names in cat = %s' % repr(__pyallitems)) 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('names in cat -> %s' % repr(__pycitems)) 140s if len(__pycitems)==0: 140s __pydummy = ciffile['_model_site.label'] 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('After category creation, names in cat ->' + repr(__pycitems)) 140s 140s __loop_range2 = range(len(ciffile[__pycitems[0]])) 140s for __pi2 in __loop_range2: 140s if ciffile["_model_site.symop"][__pi2]!='1_555': 140s continue 140s 140s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 140s 140s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 140s 140s label = ciffile["_model_site.label"][__pi2] 140s 140s __pyallitem.s = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 140s print('names in cat = %s' % repr(__pyallitems)) 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('names in cat -> %s' % repr(__pycitems)) 140s if len(__pycitems)==0: 140s __pydummy = ciffile['_space_group_symop.id'] 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('After category creation, names in cat ->' + repr(__pycitems)) 140s 140s __loop_range3 = range(len(ciffile[__pycitems[0]])) 140s for ns in __loop_range3: 140s 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]) 140s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 140s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 140s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 140s tran = list( StarList([i,j,k])) 140s bxyz = drel_runtime.drel_add(axyz,tran) 140s 140s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 140s 140s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 140s 140s if dradc: 140s continue 140s 140s 140s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 140s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 140s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 140s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 140s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 140s 140s 140s 140s 140s 140s 140s 140s 140s 140s 140s 140s 140s Target id: _refln.f_meas 140s Target id: _atom_type_scat.hi_ang_fox_coeffs 140s Found explicit loop category alias: t for atom_type_scat 140s Target id: _geom_hbond.distance_ha 140s Found explicit loop category alias: g for geom_hbond 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_site 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_site 140s Target id: _model_site.radius_contact 140s Found explicit loop category alias: m for model_site 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_type 140s Target id: _refln.hkl 140s Found explicit loop category alias: r for refln 140s Target id: _refln.form_factor_table 140s Found explicit loop category alias: r for refln 140s Target id: _atom_sites_fract_transform.vector 140s Found explicit loop category alias: t for atom_sites_fract_transform 140s Target id: _refln.f_complex 140s Found explicit loop category alias: r for refln 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_type_scat 140s Target id: _refln.a_calc 140s Target id: _refine_ls.f_calc_precision 140s Target id: _refln.f_calc 140s Target id: _cell_measurement_refln.hkl 140s Found explicit loop category alias: c for cell_measurement_refln 140s Target id: _cell.reciprocal_orthogonal_matrix 140s Target id: _cell.vector_b 140s Target id: _diffrn_standard_refln.hkl 140s Found explicit loop category alias: d for diffrn_standard_refln 140s Target id: _diffrn_refln.hkl 140s Found explicit loop category alias: a for diffrn_refln 140s Target id: _atom_sites_cartn_transform.vector 140s Target id: _atom_site.type_symbol 140s Target id: _cell.reciprocal_angle_alpha 140s Found explicit loop category alias: c for cell 140s Target id: _model_site.adp_matrix_beta 140s Found explicit loop category alias: m for model_site 140s Set sub_subject to atom_site 140s Set sub_subject to space_group_symop 140s Target id: _cell.convert_uiso_to_uij 140s Found explicit loop category alias: c for cell 140s Target id: _atom_sites_cartn_transform.mat_32 140s Target id: _atom_site_aniso.matrix_b 140s Found explicit loop category alias: a for atom_site_aniso 140s Target id: geom_bond 140s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 140s dmin = ciffile['_geom.bond_distance_min'] 140s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 140s print('names in cat = %s' % repr(__pyallitems)) 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('names in cat -> %s' % repr(__pycitems)) 140s if len(__pycitems)==0: 140s __pydummy = ciffile['_model_site.label'] 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('After category creation, names in cat ->' + repr(__pycitems)) 140s 140s __loop_range1 = range(len(ciffile[__pycitems[0]])) 140s for i in __loop_range1: 140s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 140s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 140s print('names in cat = %s' % repr(__pyallitems)) 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('names in cat -> %s' % repr(__pycitems)) 140s if len(__pycitems)==0: 140s __pydummy = ciffile['_model_site.label'] 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('After category creation, names in cat ->' + repr(__pycitems)) 140s 140s __loop_range2 = range(len(ciffile[__pycitems[0]])) 140s for j in __loop_range2: 140s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 140s continue 140s 140s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 140s 140s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 140s continue 140s 140s 140s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 140s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 140s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 140s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 140s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 140s 140s 140s 140s 140s 140s 140s Target id: _cell.reciprocal_length_c 140s Target id: _model_site.cartn_xyz 140s Found explicit loop category alias: m for model_site 140s Target id: _atom_type.key 140s Target id: _atom_site.fract_xyz 140s Found explicit loop category alias: a for atom_site 140s Target id: _cell.reciprocal_length_a 140s Target id: _geom_contact.distance 140s Found explicit loop category alias: c for geom_contact 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_site 140s Target id: _atom_sites_cartn_transform.mat_12 140s Target id: _display_colour.rgb 140s Found explicit loop category alias: c for display_colour 140s Target id: _space_group_symop.seitz_matrix 140s Target id: _exptl_crystal.density_diffrn 140s Target id: atom_type 140s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 140s typelist = list() 140s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 140s print('names in cat = %s' % repr(__pyallitems)) 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('names in cat -> %s' % repr(__pycitems)) 140s if len(__pycitems)==0: 140s __pydummy = ciffile['_atom_site.label'] 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('After category creation, names in cat ->' + repr(__pycitems)) 140s 140s __loop_range1 = range(len(ciffile[__pycitems[0]])) 140s for __pi1 in __loop_range1: 140s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 140s if type not in typelist: 140s typelist = drel_runtime.aug_append(typelist,type) 140s 140s 140s 140s for type in copy(typelist): 140s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 140s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 140s 140s 140s 140s Target id: _diffrn_reflns.limit_max 140s Found explicit loop category alias: t for diffrn_reflns 140s Target id: _cell.metric_tensor 140s Found explicit loop category alias: c for cell 140s Target id: _atom_type_scat.dispersion_imag 140s Found explicit loop category alias: q for atom_type_scat 140s Target id: _diffrn_reflns_transf_matrix.tij 140s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 140s Target id: _model_site.fract_xyz 140s Found explicit loop category alias: m for model_site 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_site 140s Target id: _model_site.adp_eigen_system 140s Target id: _atom_type_scat.dispersion_real 140s Found explicit loop category alias: q for atom_type_scat 140s Target id: _atom_type.radius_contact 140s Target id: _atom_sites_cartn_transform.matrix 140s Target id: _cell.vector_c 140s Target id: _refln.phase_calc 140s Target id: _geom_hbond.angle_dha 140s Found explicit loop category alias: a for geom_hbond 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_site 140s Target id: geom_torsion 140s Syntax error at position 1410, line 81871 token =, value = 140s Surrounding text: .atom_site_label_1 = m1.label 140s .atom_site_label_2 *= m2.label 140s .atom_site_label_3 = m3.label 140s 140s Syntax error in method for geom_torsion; leaving as is 140s ("", 'SyntaxError()') 140s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 140s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 140s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 140s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 140s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 140s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 140s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 140s tok = call_errorfunc(self.errorfunc, errtoken, self) 140s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 140s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 140s r = errorfunc(token) 140s ^^^^^^^^^^^^^^^^ 140s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 140s raise SyntaxError 140s None 140s Target id: _cell.reciprocal_vector_a 140s Found explicit loop category alias: c for cell 140s Target id: _refine_diff.density_rms 140s Target id: _refln.f_squared_meas 140s Target id: _space_group_symop.rt 140s Target id: _cell.reciprocal_metric_tensor 140s Found explicit loop category alias: c for cell 140s Target id: _atom_site.site_symmetry_multiplicity 140s Found explicit loop category alias: a for atom_site 140s Target id: _atom_site.cartn_xyz 140s Found explicit loop category alias: a for atom_site 140s Target id: _atom_site.tensor_beta 140s Found explicit loop category alias: a for atom_site 140s Target id: _diffrn_orient_matrix.ubij 140s Found explicit loop category alias: o for diffrn_orient_matrix 140s Target id: _space_group.crystal_system 140s Target id: _cell.reciprocal_vector_c 140s Found explicit loop category alias: c for cell 140s Target id: _space_group_symop.t 140s Target id: _refln.f_squared_meas_su 140s Target id: _atom_sites_cartn_transform.mat_11 140s Target id: _atom_sites_cartn_transform.mat_21 140s Target id: _refine_ls.r_factor_all 140s Target id: _reflns.limit_min 140s Found explicit loop category alias: t for reflns 140s Target id: _refine_diff.density_max 140s Target id: _atom_sites_cartn_transform.mat_33 140s Target id: _diffrn_reflns.limit_min 140s Found explicit loop category alias: t for diffrn_reflns 140s Target id: _atom_sites_cartn_transform.mat_13 140s Target id: _space_group.multiplicity 140s Target id: _model_site.radius_bond 140s Found explicit loop category alias: m for model_site 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_type 140s Target id: _cell.atomic_mass 140s Target id: _refln.sin_theta_over_lambda 140s Found explicit loop category alias: r for refln 140s Target id: _atom_site_aniso.matrix_u 140s Found explicit loop category alias: a for atom_site_aniso 140s Target id: _refln.f_squared_calc 140s Target id: _diffrn_orient_refln.hkl 140s Found explicit loop category alias: a for diffrn_orient_refln 140s Target id: _atom_site_aniso.type_symbol 140s Target id: _cell.reciprocal_length_b 140s Target id: _atom_sites_fract_transform.matrix 140s Found explicit loop category alias: a for atom_sites_fract_transform 140s Target id: _geom_hbond.distance_da 140s Found explicit loop category alias: g for geom_hbond 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_site 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_site 140s Target id: _atom_sites_cartn_transform.mat_22 140s Target id: _exptl_crystal_face.hkl 140s Found explicit loop category alias: f for exptl_crystal_face 140s Target id: _cell.reciprocal_vector_b 140s Found explicit loop category alias: c for cell 140s Target id: _refln.d_spacing 140s Target id: model_site 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_type 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_type 140s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 140s atomlist = list() 140s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 140s print('names in cat = %s' % repr(__pyallitems)) 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('names in cat -> %s' % repr(__pycitems)) 140s if len(__pycitems)==0: 140s __pydummy = ciffile['_atom_site.label'] 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('After category creation, names in cat ->' + repr(__pycitems)) 140s 140s __loop_range1 = range(len(ciffile[__pycitems[0]])) 140s for __pi1 in __loop_range1: 140s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 140s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 140s 140s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 140s 140s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 140s 140s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 140s 140s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 140s 140s 140s molelist = list() 140s dmin = ciffile['_geom.bond_distance_min'] 140s m = 0 140s n = 0 140s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 140s if m1!=0: 140s continue 140s 140s m = drel_runtime.aug_add(m,1) 140s 140s n = drel_runtime.aug_add(n,1) 140s 140s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 140s 140s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 140s 140s while True: 140s connect = "no" 140s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 140s if m2!=m: 140s continue 140s 140s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 140s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 140s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 140s print('names in cat = %s' % repr(__pyallitems)) 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('names in cat -> %s' % repr(__pycitems)) 140s if len(__pycitems)==0: 140s __pydummy = ciffile['_space_group_symop.id'] 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('After category creation, names in cat ->' + repr(__pycitems)) 140s 140s __loop_range2 = range(len(ciffile[__pycitems[0]])) 140s for ns in __loop_range2: 140s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 140s bxyz,tran = Closest( axyz,a2,ciffile) 140s 140s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 140s 140s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 140s 140s 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 }"] 140s 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 }'] 140s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 140s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 140s def Symop (n,t,ciffile): 140s d = drel_runtime.drel_add(t,5) 140s 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])) 140s 140s 140s return Symop 140s 140s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 140s def SymKey (s,ciffile): 140s if s=='.': 140s n = 1 140s 140s else: 140s n = int( s[0]) 140s 140s SymKey = n 140s 140s 140s return SymKey 140s 140s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 140s def SymLat (s,ciffile): 140s if s[0]==' ': 140s v = StarList([5,5,5]) 140s 140s else: 140s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 140s 140s SymLat = numpy.subtract(v,5) 140s 140s 140s return SymLat 140s 140s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 140s def Closest (v,w,ciffile): 140s d = numpy.subtract(v,w) 140s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 140s 140s Closest = list( [drel_runtime.drel_add(v,t),t]) 140s 140s 140s return Closest 140s 140s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 140s def AtomType (s,ciffile): 140s m = len( s) 140s n = 1 140s 140s if m>1 and s[1] not in '0123456789': 140s n = 2 140s 140s 140s if m>2 and s[2] in '+-': 140s n = 3 140s 140s 140s if m>3 and s[3] in '+-': 140s n = 4 140s 140s 140s AtomType = s[0:n] 140s 140s 140s return AtomType 140s 140s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 140s def SeitzFromJones (j,ciffile): 140s joneschrs = "123456xyz/,+- " 140s 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') 140s 140s axis = 0 140s 140s sign = 1 140s 140s inum = 0 140s 140s for i in range(0,numpy.subtract(len( j),1)+1,1): 140s c = j[i] 140s if c not in joneschrs: 140s print( 'illegal char in symmetry xyz') 140s 140s 140s if c==' ': 140s continue 140s 140s 140s if c==',': 140s axis = drel_runtime.aug_add(axis,1) 140s inum = 0 140s 140s sign = 1 140s 140s 140s elif c=='+': 140s sign = drel_runtime.drel_dot(+1,1) 140s 140s elif c=='-': 140s sign = drel_runtime.drel_dot(-1,1) 140s 140s elif c=='x': 140s s[axis,0] = sign 140s 140s elif c=='y': 140s s[axis,1] = sign 140s 140s elif c=='z': 140s s[axis,2] = sign 140s 140s else: 140s if inum==0: 140s m = int( c) 140s 140s if inum==1 and c!='/': 140s print( 'illegal num in symmetry xyz') 140s 140s 140s if inum==2: 140s n = int( c) 140s if n==5: 140s print( 'illegal translation in symmetry xyz') 140s 140s 140s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 140s 140s sign = 1 140s 140s 140s 140s inum = drel_runtime.aug_add(inum,1) 140s 140s 140s 140s 140s 140s SeitzFromJones = s 140s 140s 140s return SeitzFromJones 140s 140s Set sub_subject to space_group_symop 140s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 140s def SymEquiv (c,x,ciffile): 140s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 140s 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)) 140s 140s 140s return SymEquiv 141s 141s All recursive calls will set allow_defaults to False 141s Recursion watch: call stack: ['_atom_type.radius_bond'] 141s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 141s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 141s All recursive calls will set allow_defaults to True 141s Recursion watch: call stack: ['_atom_type.radius_bond'] 141s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 141s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 141s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 141s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell'] 141s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 141s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 141s Turning [0.74, 0.77, 0.37] into string 141s 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']} 141s Set _atom_type.radius_bond to derived value [0.74, 0.77, 0.37] 141s CIF_CORE3.0.06 is a DDLm dictionary 141s Import mode All applied to following frames 141s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 141s COM_VAL1.4.05 is a DDLm dictionary 141s Import mode All applied to following frames 141s [] 141s Loopable cats:[] 141s Expansion list:{} 141s Expansion cat/obj values: {} 141s Keys for categories{} 141s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 141s TEMPL_ATTR1.4.08 is a DDLm dictionary 141s Import mode All applied to following frames 141s [] 141s Loopable cats:[] 141s Expansion list:{} 141s Expansion cat/obj values: {} 141s Keys for categories{} 141s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 141s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 141s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 141s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 141s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 141s Doing full dictionary initialisation 141s Target id: _geom_angle.value 141s Found explicit loop category alias: a for geom_angle 141s Found category used as item tag: subscribing 141s Set sub_subject to atom_site 141s Target id: _refine_diff.density_min 141s Target id: _refln.a_meas 141s Target id: geom_angle 141s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 141s dmin = ciffile['_geom.bond_distance_min'] 141s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 141s print('names in cat = %s' % repr(__pyallitems)) 141s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 141s print('names in cat -> %s' % repr(__pycitems)) 141s if len(__pycitems)==0: 141s __pydummy = ciffile['_model_site.label'] 141s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 141s print('After category creation, names in cat ->' + repr(__pycitems)) 141s 141s __loop_range1 = range(len(ciffile[__pycitems[0]])) 141s for i in __loop_range1: 141s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 141s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 141s print('names in cat = %s' % repr(__pyallitems)) 141s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 141s print('names in cat -> %s' % repr(__pycitems)) 141s if len(__pycitems)==0: 141s __pydummy = ciffile['_model_site.label'] 141s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 141s print('After category creation, names in cat ->' + repr(__pycitems)) 141s 141s __loop_range2 = range(len(ciffile[__pycitems[0]])) 141s for j in __loop_range2: 141s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 141s continue 141s 141s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 141s 141s d1 = numpy.linalg.norm( v1) 141s 141s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 141s continue 141s 141s 141s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 141s 141s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 141s print('names in cat = %s' % repr(__pyallitems)) 141s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 141s print('names in cat -> %s' % repr(__pycitems)) 141s if len(__pycitems)==0: 141s __pydummy = ciffile['_model_site.label'] 141s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 141s print('After category creation, names in cat ->' + repr(__pycitems)) 141s 141s __loop_range3 = range(len(ciffile[__pycitems[0]])) 141s __loop_range3 = [a for a in __loop_range3 if a > j] 141s for k in __loop_range3: 141s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 141s continue 141s 141s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 141s 141s d2 = numpy.linalg.norm( v2) 141s 141s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 141s continue 141s 141s 141s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 141s 141s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 141s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 141s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 141s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 141s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 141s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 141s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 141s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 141s 141s 141s 141s 141s 141s 141s 141s 141s Target id: _atom_type_scat.dispersion 141s Found explicit loop category alias: s for atom_type_scat 141s Target id: _cell.convert_uij_to_betaij 141s Found explicit loop category alias: c for cell 141s Target id: _space_group_symop.r 141s Target id: _atom_sites_cartn_transform.mat_23 141s Target id: _atom_sites_cartn_transform.mat_31 141s Target id: _refln.b_meas 141s Target id: _atom_type_scat.cromer_mann_coeffs 141s Found explicit loop category alias: t for atom_type_scat 141s Target id: geom_contact 141s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 141s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 141s print('names in cat = %s' % repr(__pyallitems)) 141s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 141s print('names in cat -> %s' % repr(__pycitems)) 141s if len(__pycitems)==0: 141s __pydummy = ciffile['_model_site.label'] 141s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 141s print('After category creation, names in cat ->' + repr(__pycitems)) 141s 141s __loop_range1 = range(len(ciffile[__pycitems[0]])) 141s for __pi1 in __loop_range1: 141s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 141s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 141s 141s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 141s print('names in cat = %s' % repr(__pyallitems)) 141s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 141s print('names in cat -> %s' % repr(__pycitems)) 141s if len(__pycitems)==0: 141s __pydummy = ciffile['_model_site.label'] 141s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 141s print('After category creation, names in cat ->' + repr(__pycitems)) 141s 141s __loop_range2 = range(len(ciffile[__pycitems[0]])) 141s for __pi2 in __loop_range2: 141s if ciffile["_model_site.symop"][__pi2]!='1_555': 141s continue 141s 141s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 141s 141s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 141s 141s label = ciffile["_model_site.label"][__pi2] 141s 141s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 141s print('names in cat = %s' % repr(__pyallitems)) 141s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 141s print('names in cat -> %s' % repr(__pycitems)) 141s if len(__pycitems)==0: 141s __pydummy = ciffile['_space_group_symop.id'] 141s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 141s print('After category creation, names in cat ->' + repr(__pycitems)) 141s 141s __loop_range3 = range(len(ciffile[__pycitems[0]])) 141s for ns in __loop_range3: 141s 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]) 141s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 141s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 141s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 141s tran = list( StarList([i,j,k])) 141s bxyz = drel_runtime.drel_add(axyz,tran) 141s 141s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 141s 141s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 141s 141s if dradc: 141s continue 141s 141s 141s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 141s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 141s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 141s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 141s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 141s 141s 141s 141s 141s 141s 141s 141s 141s 141s 141s 141s 141s Target id: _refln.f_meas 141s Target id: _atom_type_scat.hi_ang_fox_coeffs 141s Found explicit loop category alias: t for atom_type_scat 141s Target id: _geom_hbond.distance_ha 141s Found explicit loop category alias: g for geom_hbond 141s Found category used as item tag: subscribing 141s Set sub_subject to atom_site 141s Found category used as item tag: subscribing 141s Set sub_subject to atom_site 141s Target id: _model_site.radius_contact 141s Found explicit loop category alias: m for model_site 141s Found category used as item tag: subscribing 141s Set sub_subject to atom_type 141s Target id: _refln.hkl 141s Found explicit loop category alias: r for refln 141s Target id: _refln.form_factor_table 141s Found explicit loop category alias: r for refln 141s Target id: _atom_sites_fract_transform.vector 141s Found explicit loop category alias: t for atom_sites_fract_transform 141s Target id: _refln.f_complex 141s Found explicit loop category alias: r for refln 141s Found category used as item tag: subscribing 141s Set sub_subject to atom_type_scat 141s Target id: _refln.a_calc 141s Target id: _refine_ls.f_calc_precision 141s Target id: _refln.f_calc 141s Target id: _cell_measurement_refln.hkl 141s Found explicit loop category alias: c for cell_measurement_refln 141s Target id: _cell.reciprocal_orthogonal_matrix 141s Target id: _cell.vector_b 141s Target id: _diffrn_standard_refln.hkl 141s Found explicit loop category alias: d for diffrn_standard_refln 141s Target id: _diffrn_refln.hkl 141s Found explicit loop category alias: a for diffrn_refln 141s Target id: _atom_sites_cartn_transform.vector 141s Target id: _atom_site.type_symbol 141s Target id: _cell.reciprocal_angle_alpha 141s Found explicit loop category alias: c for cell 141s Target id: _model_site.adp_matrix_beta 141s Found explicit loop category alias: m for model_site 141s Set sub_subject to atom_site 141s Set sub_subject to space_group_symop 141s Target id: _cell.convert_uiso_to_uij 141s Found explicit loop category alias: c for cell 141s Target id: _atom_sites_cartn_transform.mat_32 141s Target id: _atom_site_aniso.matrix_b 141s Found explicit loop category alias: a for atom_site_aniso 141s Target id: geom_bond 141s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 141s dmin = ciffile['_geom.bond_distance_min'] 141s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 141s print('names in cat = %s' % repr(__pyallitems)) 141s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 141s print('names in cat -> %s' % repr(__pycitems)) 141s if len(__pycitems)==0: 141s __pydummy = ciffile['_model_site.label'] 141s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 141s print('After category creation, names in cat ->' + repr(__pycitems)) 141s 141s __loop_range1 = range(len(ciffile[__pycitems[0]])) 141s for i in __loop_range1: 141s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 141s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 141s print('names in cat = %s' % repr(__pyallitems)) 141s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 141s print('names in cat -> %s' % repr(__pycitems)) 141s if len(__pycitems)==0: 141s __pydummy = ciffile['_model_site.label'] 141s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 141s print('After category creation, names in cat ->' + repr(__pycitems)) 141s 141s __loop_range2 = range(len(ciffile[__pycitems[0]])) 141s for j in __loop_range2: 141s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 141s continue 141s 141s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 141s 141s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 141s continue 141s 141s 141s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 141s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 141s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 141s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 141s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 141s 141s 141s 141s 141s 141s 141s Target id: _cell.reciprocal_length_c 141s Target id: _model_site.cartn_xyz 141s Found explicit loop category alias: m for model_site 141s Target id: _atom_type.key 141s Target id: _atom_site.fract_xyz 141s Found explicit loop category alias: a for atom_site 141s Target id: _cell.reciprocal_length_a 141s Target id: _geom_contact.distance 141s Found explicit loop category alias: c for geom_contact 141s Found category used as item tag: subscribing 141s Set sub_subject to atom_site 141s Target id: _atom_sites_cartn_transform.mat_12 141s Target id: _display_colour.rgb 141s Found explicit loop category alias: c for display_colour 141s Target id: _space_group_symop.seitz_matrix 141s Target id: _exptl_crystal.density_diffrn 141s Target id: atom_type 141s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 141s typelist = list() 141s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 141s print('names in cat = %s' % repr(__pyallitems)) 141s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 141s print('names in cat -> %s' % repr(__pycitems)) 141s if len(__pycitems)==0: 141s __pydummy = ciffile['_atom_site.label'] 141s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 141s print('After category creation, names in cat ->' + repr(__pycitems)) 141s 141s __loop_range1 = range(len(ciffile[__pycitems[0]])) 141s for __pi1 in __loop_range1: 141s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 141s if type not in typelist: 141s typelist = drel_runtime.aug_append(typelist,type) 141s 141s 141s 141s for type in copy(typelist): 141s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 141s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 141s 141s 141s 141s Target id: _diffrn_reflns.limit_max 141s Found explicit loop category alias: t for diffrn_reflns 141s Target id: _cell.metric_tensor 141s Found explicit loop category alias: c for cell 141s Target id: _atom_type_scat.dispersion_imag 141s Found explicit loop category alias: q for atom_type_scat 141s Target id: _diffrn_reflns_transf_matrix.tij 141s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 141s Target id: _model_site.fract_xyz 141s Found explicit loop category alias: m for model_site 141s Found category used as item tag: subscribing 141s Set sub_subject to atom_site 141s Target id: _model_site.adp_eigen_system 141s Target id: _atom_type_scat.dispersion_real 141s Found explicit loop category alias: q for atom_type_scat 141s Target id: _atom_type.radius_contact 141s Target id: _atom_sites_cartn_transform.matrix 141s Target id: _cell.vector_c 141s Target id: _refln.phase_calc 141s Target id: _geom_hbond.angle_dha 141s Found explicit loop category alias: a for geom_hbond 141s Found category used as item tag: subscribing 141s Set sub_subject to atom_site 141s Target id: geom_torsion 141s Syntax error at position 1410, line 87925 token =, value = 141s Surrounding text: .atom_site_label_1 = m1.label 141s .atom_site_label_2 *= m2.label 141s .atom_site_label_3 = m3.label 141s 141s Syntax error in method for geom_torsion; leaving as is 141s ("", 'SyntaxError()') 141s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 141s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 141s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 141s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 141s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 141s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 141s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 141s tok = call_errorfunc(self.errorfunc, errtoken, self) 141s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 141s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 141s r = errorfunc(token) 141s ^^^^^^^^^^^^^^^^ 141s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 141s raise SyntaxError 141s None 141s Target id: _cell.reciprocal_vector_a 141s Found explicit loop category alias: c for cell 141s Target id: _refine_diff.density_rms 141s Target id: _refln.f_squared_meas 141s Target id: _space_group_symop.rt 141s Target id: _cell.reciprocal_metric_tensor 141s Found explicit loop category alias: c for cell 141s Target id: _atom_site.site_symmetry_multiplicity 141s Found explicit loop category alias: a for atom_site 141s Target id: _atom_site.cartn_xyz 141s Found explicit loop category alias: a for atom_site 141s Target id: _atom_site.tensor_beta 141s Found explicit loop category alias: a for atom_site 141s Target id: _diffrn_orient_matrix.ubij 141s Found explicit loop category alias: o for diffrn_orient_matrix 141s Target id: _space_group.crystal_system 141s Target id: _cell.reciprocal_vector_c 141s Found explicit loop category alias: c for cell 141s Target id: _space_group_symop.t 141s Target id: _refln.f_squared_meas_su 141s Target id: _atom_sites_cartn_transform.mat_11 141s Target id: _atom_sites_cartn_transform.mat_21 141s Target id: _refine_ls.r_factor_all 141s Target id: _reflns.limit_min 141s Found explicit loop category alias: t for reflns 141s Target id: _refine_diff.density_max 141s Target id: _atom_sites_cartn_transform.mat_33 141s Target id: _diffrn_reflns.limit_min 141s Found explicit loop category alias: t for diffrn_reflns 141s Target id: _atom_sites_cartn_transform.mat_13 141s Target id: _space_group.multiplicity 141s Target id: _model_site.radius_bond 141s Found explicit loop category alias: m for model_site 141s Found category used as item tag: subscribing 141s Set sub_subject to atom_type 141s Target id: _cell.atomic_mass 141s Target id: _refln.sin_theta_over_lambda 141s Found explicit loop category alias: r for refln 141s Target id: _atom_site_aniso.matrix_u 141s Found explicit loop category alias: a for atom_site_aniso 141s Target id: _refln.f_squared_calc 141s Target id: _diffrn_orient_refln.hkl 141s Found explicit loop category alias: a for diffrn_orient_refln 141s Target id: _atom_site_aniso.type_symbol 141s Target id: _cell.reciprocal_length_b 141s Target id: _atom_sites_fract_transform.matrix 141s Found explicit loop category alias: a for atom_sites_fract_transform 141s Target id: _geom_hbond.distance_da 141s Found explicit loop category alias: g for geom_hbond 141s Found category used as item tag: subscribing 141s Set sub_subject to atom_site 141s Found category used as item tag: subscribing 141s Set sub_subject to atom_site 141s Target id: _atom_sites_cartn_transform.mat_22 141s Target id: _exptl_crystal_face.hkl 141s Found explicit loop category alias: f for exptl_crystal_face 141s Target id: _cell.reciprocal_vector_b 141s Found explicit loop category alias: c for cell 141s Target id: _refln.d_spacing 141s Target id: model_site 141s Found category used as item tag: subscribing 141s Set sub_subject to atom_type 141s Found category used as item tag: subscribing 141s Set sub_subject to atom_type 141s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 141s atomlist = list() 141s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 141s print('names in cat = %s' % repr(__pyallitems)) 141s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 141s print('names in cat -> %s' % repr(__pycitems)) 141s if len(__pycitems)==0: 141s __pydummy = ciffile['_atom_site.label'] 141s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 141s print('After category creation, names in cat ->' + repr(__pycitems)) 141s 141s __loop_range1 = range(len(ciffile[__pycitems[0]])) 141s for __pi1 in __loop_range1: 141s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 141s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 141s 141s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 141s 141s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 141s 141s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 141s 141s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 141s 141s 141s molelist = list() 141s dmin = ciffile['_geom.bond_distance_min'] 141s m = 0 141s n = 0 141s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 141s if m1!=0: 141s continue 141s 141s m = drel_runtime.aug_add(m,1) 141s 141s n = drel_runtime.aug_add(n,1) 141s 141s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 141s 141s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 141s 141s while True: 141s connect = "no" 141s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 141s if m2!=m: 141s continue 141s 141s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 141s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 141s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 141s print('names in cat = %s' % repr(__pyallitems)) 141s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 141s print('names in cat -> %s' % repr(__pycitems)) 141s if len(__pycitems)==0: 141s __pydummy = ciffile['_space_group_symop.id'] 141s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 141s print('After category creation, names in cat ->' + repr(__pycitems)) 141s 141s __loop_range2 = range(len(ciffile[__pycitems[0]])) 141s for ns in __loop_range2: 141s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 141s bxyz,tran = Closest( axyz,a2,ciffile) 141s 141s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 141s 141s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 141s 141s 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 }"] 142s 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 }'] 142s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 142s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 142s def Symop (n,t,ciffile): 142s d = drel_runtime.drel_add(t,5) 142s 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])) 142s 142s 142s return Symop 142s 142s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 142s def SymKey (s,ciffile): 142s if s=='.': 142s n = 1 142s 142s else: 142s n = int( s[0]) 142s 142s SymKey = n 142s 142s 142s return SymKey 142s 142s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 142s def SymLat (s,ciffile): 142s if s[0]==' ': 142s v = StarList([5,5,5]) 142s 142s else: 142s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 142s 142s SymLat = numpy.subtract(v,5) 142s 142s 142s return SymLat 142s 142s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 142s def Closest (v,w,ciffile): 142s d = numpy.subtract(v,w) 142s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 142s 142s Closest = list( [drel_runtime.drel_add(v,t),t]) 142s 142s 142s return Closest 142s 142s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 142s def AtomType (s,ciffile): 142s m = len( s) 142s n = 1 142s 142s if m>1 and s[1] not in '0123456789': 142s n = 2 142s 142s 142s if m>2 and s[2] in '+-': 142s n = 3 142s 142s 142s if m>3 and s[3] in '+-': 142s n = 4 142s 142s 142s AtomType = s[0:n] 142s 142s 142s return AtomType 142s 142s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 142s def SeitzFromJones (j,ciffile): 142s joneschrs = "123456xyz/,+- " 142s 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') 142s 142s axis = 0 142s 142s sign = 1 142s 142s inum = 0 142s 142s for i in range(0,numpy.subtract(len( j),1)+1,1): 142s c = j[i] 142s if c not in joneschrs: 142s print( 'illegal char in symmetry xyz') 142s 142s 142s if c==' ': 142s continue 142s 142s 142s if c==',': 142s axis = drel_runtime.aug_add(axis,1) 142s inum = 0 142s 142s sign = 1 142s 142s 142s elif c=='+': 142s sign = drel_runtime.drel_dot(+1,1) 142s 142s elif c=='-': 142s sign = drel_runtime.drel_dot(-1,1) 142s 142s elif c=='x': 142s s[axis,0] = sign 142s 142s elif c=='y': 142s s[axis,1] = sign 142s 142s elif c=='z': 142s s[axis,2] = sign 142s 142s else: 142s if inum==0: 142s m = int( c) 142s 142s if inum==1 and c!='/': 142s print( 'illegal num in symmetry xyz') 142s 142s 142s if inum==2: 142s n = int( c) 142s if n==5: 142s print( 'illegal translation in symmetry xyz') 142s 142s 142s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 142s 142s sign = 1 142s 142s 142s 142s inum = drel_runtime.aug_add(inum,1) 142s 142s 142s 142s 142s 142s SeitzFromJones = s 142s 142s 142s return SeitzFromJones 142s 142s Set sub_subject to space_group_symop 142s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 142s def SymEquiv (c,x,ciffile): 142s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 142s 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)) 142s 142s 142s return SymEquiv 143s . 143s CIF_CORE3.0.06 is a DDLm dictionary 143s Import mode All applied to following frames 143s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 143s COM_VAL1.4.05 is a DDLm dictionary 143s Import mode All applied to following frames 143s [] 143s Loopable cats:[] 143s Expansion list:{} 143s Expansion cat/obj values: {} 143s Keys for categories{} 143s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 143s TEMPL_ATTR1.4.08 is a DDLm dictionary 143s Import mode All applied to following frames 143s [] 143s Loopable cats:[] 143s Expansion list:{} 143s Expansion cat/obj values: {} 143s Keys for categories{} 143s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 143s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 143s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 143s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 143s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 143s Doing full dictionary initialisation 143s Target id: _geom_angle.value 143s Found explicit loop category alias: a for geom_angle 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Target id: _refine_diff.density_min 143s Target id: _refln.a_meas 143s Target id: geom_angle 143s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 143s dmin = ciffile['_geom.bond_distance_min'] 143s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_model_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range1 = range(len(ciffile[__pycitems[0]])) 143s for i in __loop_range1: 143s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 143s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_model_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range2 = range(len(ciffile[__pycitems[0]])) 143s for j in __loop_range2: 143s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 143s continue 143s 143s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 143s 143s d1 = numpy.linalg.norm( v1) 143s 143s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 143s continue 143s 143s 143s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 143s 143s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_model_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range3 = range(len(ciffile[__pycitems[0]])) 143s __loop_range3 = [a for a in __loop_range3 if a > j] 143s for k in __loop_range3: 143s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 143s continue 143s 143s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 143s 143s d2 = numpy.linalg.norm( v2) 143s 143s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 143s continue 143s 143s 143s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 143s 143s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 143s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 143s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 143s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 143s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 143s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 143s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 143s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 143s 143s 143s 143s 143s 143s 143s 143s 143s Target id: _atom_type_scat.dispersion 143s Found explicit loop category alias: s for atom_type_scat 143s Target id: _cell.convert_uij_to_betaij 143s Found explicit loop category alias: c for cell 143s Target id: _space_group_symop.r 143s Target id: _atom_sites_cartn_transform.mat_23 143s Target id: _atom_sites_cartn_transform.mat_31 143s Target id: _refln.b_meas 143s Target id: _atom_type_scat.cromer_mann_coeffs 143s Found explicit loop category alias: t for atom_type_scat 143s Target id: geom_contact 143s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 143s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_model_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range1 = range(len(ciffile[__pycitems[0]])) 143s for __pi1 in __loop_range1: 143s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 143s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 143s 143s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_model_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range2 = range(len(ciffile[__pycitems[0]])) 143s for __pi2 in __loop_range2: 143s if ciffile["_model_site.symop"][__pi2]!='1_555': 143s continue 143s 143s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 143s 143s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 143s 143s label = ciffile["_model_site.label"][__pi2] 143s 143s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_space_group_symop.id'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range3 = range(len(ciffile[__pycitems[0]])) 143s for ns in __loop_range3: 143s 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]) 143s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 143s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 143s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 143s tran = list( StarList([i,j,k])) 143s bxyz = drel_runtime.drel_add(axyz,tran) 143s 143s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 143s 143s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 143s 143s if dradc: 143s continue 143s 143s 143s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 143s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 143s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 143s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 143s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 143s 143s 143s 143s 143s 143s 143s 143s 143s 143s 143s 143s 143s Target id: _refln.f_meas 143s Target id: _atom_type_scat.hi_ang_fox_coeffs 143s Found explicit loop category alias: t for atom_type_scat 143s Target id: _geom_hbond.distance_ha 143s Found explicit loop category alias: g for geom_hbond 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Target id: _model_site.radius_contact 143s Found explicit loop category alias: m for model_site 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_type 143s Target id: _refln.hkl 143s Found explicit loop category alias: r for refln 143s Target id: _refln.form_factor_table 143s Found explicit loop category alias: r for refln 143s Target id: _atom_sites_fract_transform.vector 143s Found explicit loop category alias: t for atom_sites_fract_transform 143s Target id: _refln.f_complex 143s Found explicit loop category alias: r for refln 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_type_scat 143s Target id: _refln.a_calc 143s Target id: _refine_ls.f_calc_precision 143s Target id: _refln.f_calc 143s Target id: _cell_measurement_refln.hkl 143s Found explicit loop category alias: c for cell_measurement_refln 143s Target id: _cell.reciprocal_orthogonal_matrix 143s Target id: _cell.vector_b 143s Target id: _diffrn_standard_refln.hkl 143s Found explicit loop category alias: d for diffrn_standard_refln 143s Target id: _diffrn_refln.hkl 143s Found explicit loop category alias: a for diffrn_refln 143s Target id: _atom_sites_cartn_transform.vector 143s Target id: _atom_site.type_symbol 143s Target id: _cell.reciprocal_angle_alpha 143s Found explicit loop category alias: c for cell 143s Target id: _model_site.adp_matrix_beta 143s Found explicit loop category alias: m for model_site 143s Set sub_subject to atom_site 143s Set sub_subject to space_group_symop 143s Target id: _cell.convert_uiso_to_uij 143s Found explicit loop category alias: c for cell 143s Target id: _atom_sites_cartn_transform.mat_32 143s Target id: _atom_site_aniso.matrix_b 143s Found explicit loop category alias: a for atom_site_aniso 143s Target id: geom_bond 143s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 143s dmin = ciffile['_geom.bond_distance_min'] 143s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_model_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range1 = range(len(ciffile[__pycitems[0]])) 143s for i in __loop_range1: 143s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 143s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_model_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range2 = range(len(ciffile[__pycitems[0]])) 143s for j in __loop_range2: 143s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 143s continue 143s 143s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 143s 143s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 143s continue 143s 143s 143s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 143s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 143s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 143s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 143s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 143s 143s 143s 143s 143s 143s 143s Target id: _cell.reciprocal_length_c 143s Target id: _model_site.cartn_xyz 143s Found explicit loop category alias: m for model_site 143s Target id: _atom_type.key 143s Target id: _atom_site.fract_xyz 143s Found explicit loop category alias: a for atom_site 143s Target id: _cell.reciprocal_length_a 143s Target id: _geom_contact.distance 143s Found explicit loop category alias: c for geom_contact 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Target id: _atom_sites_cartn_transform.mat_12 143s Target id: _display_colour.rgb 143s Found explicit loop category alias: c for display_colour 143s Target id: _space_group_symop.seitz_matrix 143s Target id: _exptl_crystal.density_diffrn 143s Target id: atom_type 143s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 143s typelist = list() 143s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_atom_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range1 = range(len(ciffile[__pycitems[0]])) 143s for __pi1 in __loop_range1: 143s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 143s if type not in typelist: 143s typelist = drel_runtime.aug_append(typelist,type) 143s 143s 143s 143s for type in copy(typelist): 143s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 143s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 143s 143s 143s 143s Target id: _diffrn_reflns.limit_max 143s Found explicit loop category alias: t for diffrn_reflns 143s Target id: _cell.metric_tensor 143s Found explicit loop category alias: c for cell 143s Target id: _atom_type_scat.dispersion_imag 143s Found explicit loop category alias: q for atom_type_scat 143s Target id: _diffrn_reflns_transf_matrix.tij 143s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 143s Target id: _model_site.fract_xyz 143s Found explicit loop category alias: m for model_site 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Target id: _model_site.adp_eigen_system 143s Target id: _atom_type_scat.dispersion_real 143s Found explicit loop category alias: q for atom_type_scat 143s Target id: _atom_type.radius_contact 143s Target id: _atom_sites_cartn_transform.matrix 143s Target id: _cell.vector_c 143s Target id: _refln.phase_calc 143s Target id: _geom_hbond.angle_dha 143s Found explicit loop category alias: a for geom_hbond 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Target id: geom_torsion 143s Syntax error at position 1410, line 93979 token =, value = 143s Surrounding text: .atom_site_label_1 = m1.label 143s .atom_site_label_2 *= m2.label 143s .atom_site_label_3 = m3.label 143s 143s Syntax error in method for geom_torsion; leaving as is 143s ("", 'SyntaxError()') 143s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 143s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 143s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 143s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 143s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 143s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 143s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 143s tok = call_errorfunc(self.errorfunc, errtoken, self) 143s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 143s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 143s r = errorfunc(token) 143s ^^^^^^^^^^^^^^^^ 143s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 143s raise SyntaxError 143s None 143s Target id: _cell.reciprocal_vector_a 143s Found explicit loop category alias: c for cell 143s Target id: _refine_diff.density_rms 143s Target id: _refln.f_squared_meas 143s Target id: _space_group_symop.rt 143s Target id: _cell.reciprocal_metric_tensor 143s Found explicit loop category alias: c for cell 143s Target id: _atom_site.site_symmetry_multiplicity 143s Found explicit loop category alias: a for atom_site 143s Target id: _atom_site.cartn_xyz 143s Found explicit loop category alias: a for atom_site 143s Target id: _atom_site.tensor_beta 143s Found explicit loop category alias: a for atom_site 143s Target id: _diffrn_orient_matrix.ubij 143s Found explicit loop category alias: o for diffrn_orient_matrix 143s Target id: _space_group.crystal_system 143s Target id: _cell.reciprocal_vector_c 143s Found explicit loop category alias: c for cell 143s Target id: _space_group_symop.t 143s Target id: _refln.f_squared_meas_su 143s Target id: _atom_sites_cartn_transform.mat_11 143s Target id: _atom_sites_cartn_transform.mat_21 143s Target id: _refine_ls.r_factor_all 143s Target id: _reflns.limit_min 143s Found explicit loop category alias: t for reflns 143s Target id: _refine_diff.density_max 143s Target id: _atom_sites_cartn_transform.mat_33 143s Target id: _diffrn_reflns.limit_min 143s Found explicit loop category alias: t for diffrn_reflns 143s Target id: _atom_sites_cartn_transform.mat_13 143s Target id: _space_group.multiplicity 143s Target id: _model_site.radius_bond 143s Found explicit loop category alias: m for model_site 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_type 143s Target id: _cell.atomic_mass 143s Target id: _refln.sin_theta_over_lambda 143s Found explicit loop category alias: r for refln 143s Target id: _atom_site_aniso.matrix_u 143s Found explicit loop category alias: a for atom_site_aniso 143s Target id: _refln.f_squared_calc 143s Target id: _diffrn_orient_refln.hkl 143s Found explicit loop category alias: a for diffrn_orient_refln 143s Target id: _atom_site_aniso.type_symbol 143s Target id: _cell.reciprocal_length_b 143s Target id: _atom_sites_fract_transform.matrix 143s Found explicit loop category alias: a for atom_sites_fract_transform 143s Target id: _geom_hbond.distance_da 143s Found explicit loop category alias: g for geom_hbond 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Target id: _atom_sites_cartn_transform.mat_22 143s Target id: _exptl_crystal_face.hkl 143s Found explicit loop category alias: f for exptl_crystal_face 143s Target id: _cell.reciprocal_vector_b 143s Found explicit loop category alias: c for cell 143s Target id: _refln.d_spacing 143s Target id: model_site 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_type 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_type 143s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 143s atomlist = list() 143s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_atom_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range1 = range(len(ciffile[__pycitems[0]])) 143s for __pi1 in __loop_range1: 143s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 143s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 143s 143s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 143s 143s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 143s 143s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 143s 143s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 143s 143s 143s molelist = list() 143s dmin = ciffile['_geom.bond_distance_min'] 143s m = 0 143s n = 0 143s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 143s if m1!=0: 143s continue 143s 143s m = drel_runtime.aug_add(m,1) 143s 143s n = drel_runtime.aug_add(n,1) 143s 143s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 143s 143s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 143s 143s while True: 143s connect = "no" 143s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 143s if m2!=m: 143s continue 143s 143s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 143s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 143s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_space_group_symop.id'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range2 = range(len(ciffile[__pycitems[0]])) 143s for ns in __loop_range2: 143s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 143s bxyz,tran = Closest( axyz,a2,ciffile) 143s 143s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 143s 143s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 143s 143s 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 }"] 143s 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 }'] 143s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 143s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 143s def Symop (n,t,ciffile): 143s d = drel_runtime.drel_add(t,5) 143s 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])) 143s 143s 143s return Symop 143s 143s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 143s def SymKey (s,ciffile): 143s if s=='.': 143s n = 1 143s 143s else: 143s n = int( s[0]) 143s 143s SymKey = n 143s 143s 143s return SymKey 143s 143s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 143s def SymLat (s,ciffile): 143s if s[0]==' ': 143s v = StarList([5,5,5]) 143s 143s else: 143s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 143s 143s SymLat = numpy.subtract(v,5) 143s 143s 143s return SymLat 143s 143s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 143s def Closest (v,w,ciffile): 143s d = numpy.subtract(v,w) 143s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 143s 143s Closest = list( [drel_runtime.drel_add(v,t),t]) 143s 143s 143s return Closest 143s 143s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 143s def AtomType (s,ciffile): 143s m = len( s) 143s n = 1 143s 143s if m>1 and s[1] not in '0123456789': 143s n = 2 143s 143s 143s if m>2 and s[2] in '+-': 143s n = 3 143s 143s 143s if m>3 and s[3] in '+-': 143s n = 4 143s 143s 143s AtomType = s[0:n] 143s 143s 143s return AtomType 143s 143s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 143s def SeitzFromJones (j,ciffile): 143s joneschrs = "123456xyz/,+- " 143s 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') 143s 143s axis = 0 143s 143s sign = 1 143s 143s inum = 0 143s 143s for i in range(0,numpy.subtract(len( j),1)+1,1): 143s c = j[i] 143s if c not in joneschrs: 143s print( 'illegal char in symmetry xyz') 143s 143s 143s if c==' ': 143s continue 143s 143s 143s if c==',': 143s axis = drel_runtime.aug_add(axis,1) 143s inum = 0 143s 143s sign = 1 143s 143s 143s elif c=='+': 143s sign = drel_runtime.drel_dot(+1,1) 143s 143s elif c=='-': 143s sign = drel_runtime.drel_dot(-1,1) 143s 143s elif c=='x': 143s s[axis,0] = sign 143s 143s elif c=='y': 143s s[axis,1] = sign 143s 143s elif c=='z': 143s s[axis,2] = sign 143s 143s else: 143s if inum==0: 143s m = int( c) 143s 143s if inum==1 and c!='/': 143s print( 'illegal num in symmetry xyz') 143s 143s 143s if inum==2: 143s n = int( c) 143s if n==5: 143s print( 'illegal translation in symmetry xyz') 143s 143s 143s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 143s 143s sign = 1 143s 143s 143s 143s inum = drel_runtime.aug_add(inum,1) 143s 143s 143s 143s 143s 143s SeitzFromJones = s 143s 143s 143s return SeitzFromJones 143s 143s Set sub_subject to space_group_symop 143s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 143s def SymEquiv (c,x,ciffile): 143s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 143s 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)) 143s 143s 143s return SymEquiv 143s 143s demo_dic0.1.1 is a DDLm dictionary 143s Import mode All applied to following frames 143s [] 144s Loopable cats:['diffrn_scan_simple_frames', 'array_structure_list', 'diffrn_detector_element', 'full_frame', 'simple_array_axis', 'diffrn_detector_monolithic', 'diffrn_detector', 'scan_array_data', 'diffrn_data_frame', 'diffrn_scan_axis', 'diffrn_refln', 'diffrn_scan', 'diffrn_measurement', 'detector_axis', 'array_intensities', 'diffrn_scan_frame', 'goniometer_axis', 'diffrn_measurement_axis', 'diffrn_radiation_wavelength', 'diffrn_scan_simple', 'array_structure_list_section', 'diffrn_radiation', 'simple_data_axis', 'diffrn_scan_frame_axis', 'array_data', 'array_structure_list_axis', 'diffrn_scan_frame_monitor', 'array_structure', 'diffrn_detector_axis', 'diffrn_detector_monolithic_element', 'axis', 'array_element_size'] 144s Expansion list:{} 144s Expansion cat/obj values: {} 144s Keys for categories{'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'detector_axis': [['_detector_axis.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'axis': [['_axis.id', '_axis.equipment']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']]} 144s Doing full dictionary initialisation 144s Target id: diffrn_scan_simple_frames 144s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 144s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 144s print('names in cat = %s' % repr(__pyallitems)) 144s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 144s print('names in cat -> %s' % repr(__pycitems)) 144s if len(__pycitems)==0: 144s __pydummy = ciffile['_scan_array_data.scan_id'] 144s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 144s print('After category creation, names in cat ->' + repr(__pycitems)) 144s 144s __loop_range1 = range(len(ciffile[__pycitems[0]])) 144s for __pi1 in __loop_range1: 144s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 144s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 144s __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)]]}) 144s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 144s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 144s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 144s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 144s __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))])]}) 144s 144s 144s 144s 144s Target id: _diffrn_detector_element.key 144s Target id: _diffrn_scan.frame_id_start 144s Found explicit loop category alias: ds for diffrn_scan 144s Target id: _axis.key 144s Target id: _axis.offset_convention2 144s Target id: simple_array_axis 144s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 144s seen_sets = list() 144s seen_axes = list() 144s coupled_sets = list() 144s __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch'} 144s print('names in cat = %s' % repr(__pyallitems)) 144s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 144s print('names in cat -> %s' % repr(__pycitems)) 144s if len(__pycitems)==0: 144s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 144s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 144s print('After category creation, names in cat ->' + repr(__pycitems)) 144s 144s __loop_range1 = range(len(ciffile[__pycitems[0]])) 144s for __pi1 in __loop_range1: 144s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 144s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 144s 144s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 144s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 144s 144s else: 144s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 144s 144s 144s 144s coupled_axes = list() 144s __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch'} 144s print('names in cat = %s' % repr(__pyallitems)) 144s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 144s print('names in cat -> %s' % repr(__pycitems)) 144s if len(__pycitems)==0: 144s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 144s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 144s print('After category creation, names in cat ->' + repr(__pycitems)) 144s 144s __loop_range2 = range(len(ciffile[__pycitems[0]])) 144s for __pi2 in __loop_range2: 144s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 144s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 144s 144s 144s __pyallitems = {'_axis.id', '_axis.system', '_axis.offset[3]', '_axis.type', '_axis.rotation_axis', '_axis.vector[1]', '_axis.offset[2]', '_axis.depends_on', '_axis.offset_convention2', '_axis.rotation', '_axis.equipment_component', '_axis.offset', '_axis.vector', '_axis.equipment', '_axis.offset[1]', '_axis.vector[3]', '_axis.key', '_axis.vector_convention2', '_axis.vector[2]'} 144s print('names in cat = %s' % repr(__pyallitems)) 144s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 144s print('names in cat -> %s' % repr(__pycitems)) 144s if len(__pycitems)==0: 144s __pydummy = ciffile['_axis.id'] 144s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 144s print('After category creation, names in cat ->' + repr(__pycitems)) 144s 144s __loop_range2 = range(len(ciffile[__pycitems[0]])) 144s for __pi2 in __loop_range2: 144s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 144s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 144s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 144s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 144s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 144s 144s 144s 144s 144s Target id: _axis.offset 144s Target id: scan_array_data 144s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 144s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 144s print('names in cat = %s' % repr(__pyallitems)) 144s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 144s print('names in cat -> %s' % repr(__pycitems)) 144s if len(__pycitems)==0: 144s __pydummy = ciffile['_'] 144s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 144s print('After category creation, names in cat ->' + repr(__pycitems)) 144s 144s __loop_range1 = range(len(ciffile[__pycitems[0]])) 144s for __pi1 in __loop_range1: 144s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 144s 144s 144s 144s Target id: _diffrn_data_frame.detector_element_key 144s Target id: _full_frame.scan_id 144s Target id: _diffrn_scan_simple.axis_id 144s Found explicit loop category alias: dss for diffrn_scan_simple 144s Target id: _axis.vector[2] 144s Target id: _array_structure_list.id 144s Target id: diffrn_scan_frame 144s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 144s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 144s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 144s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 144s 144s 144s 144s Target id: _full_frame.frame_id 144s Target id: simple_data_axis 144s Set sub_subject to diffrn_scan 144s Set sub_subject to full_frame 144s Set sub_subject to diffrn_scan_simple 144s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 144s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 144s print('names in cat = %s' % repr(__pyallitems)) 144s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 144s print('names in cat -> %s' % repr(__pycitems)) 144s if len(__pycitems)==0: 144s __pydummy = ciffile['_scan_array_data.scan_id'] 144s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 144s print('After category creation, names in cat ->' + repr(__pycitems)) 144s 144s __loop_range1 = range(len(ciffile[__pycitems[0]])) 144s for __pi1 in __loop_range1: 144s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 144s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 144s 144s frame_key = StarList([scan_id,one_frame_id]) 144s 144s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 144s 144s maxprec = 0 144s 144s __pyallitems = {'_array_structure_list.id', '_array_structure_list.dimension', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.axis_set_id'} 144s print('names in cat = %s' % repr(__pyallitems)) 144s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 144s print('names in cat -> %s' % repr(__pycitems)) 144s if len(__pycitems)==0: 144s __pydummy = ciffile['_array_structure_list.array_id'] 144s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 144s print('After category creation, names in cat ->' + repr(__pycitems)) 144s 144s __loop_range2 = range(len(ciffile[__pycitems[0]])) 144s for __pi2 in __loop_range2: 144s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 144s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 144s precedence = ciffile["_array_structure_list.precedence"][__pi2] 144s 144s maxprec = max( StarList([maxprec,precedence])) 144s 144s __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch'} 144s print('names in cat = %s' % repr(__pyallitems)) 144s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 144s print('names in cat -> %s' % repr(__pycitems)) 144s if len(__pycitems)==0: 144s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 144s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 144s print('After category creation, names in cat ->' + repr(__pycitems)) 144s 144s __loop_range3 = range(len(ciffile[__pycitems[0]])) 144s for __pi3 in __loop_range3: 144s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 144s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 144s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 144s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 144s 144s 144s 144s 144s 144s 144s 144s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 144s __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')]}) 144s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 144s 144s 144s 144s 144s Target id: _array_structure_list_axis.id 144s Target id: _axis.vector 144s Target id: _diffrn_scan.number_of_detectors 144s Target id: array_data 144s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 144s __pyallitems = {'_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id'} 144s print('names in cat = %s' % repr(__pyallitems)) 144s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 144s print('names in cat -> %s' % repr(__pycitems)) 144s if len(__pycitems)==0: 144s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 144s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 144s print('After category creation, names in cat ->' + repr(__pycitems)) 144s 144s __loop_range2 = range(len(ciffile[__pycitems[0]])) 144s for __pi2 in __loop_range2: 144s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 144s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 144s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 144s 144s 144s 144s 144s Target id: _axis.vector[1] 144s Target id: _diffrn_data_frame.key 144s Found explicit loop category alias: ddf for diffrn_data_frame 144s Target id: _diffrn_detector_monolithic_element.key 144s Target id: _axis.vector[3] 144s Target id: _simple_array_axis.vector_convention2 144s Found explicit loop category alias: saa for simple_array_axis 144s Target id: _full_frame.id 144s Target id: _simple_array_axis.offset_convention2 144s Found explicit loop category alias: saa for simple_array_axis 144s Target id: _diffrn_detector.number_of_elements 144s Found explicit loop category alias: dd for diffrn_detector. 144s Target id: _scan_array_data.array_data 144s Found explicit loop category alias: sad for scan_array_data 144s Set sub_subject to diffrn_scan 144s Set sub_subject to diffrn_scan_frame 144s Set sub_subject to full_frame 144s Set sub_subject to array_data 144s Target id: _diffrn_scan_axis.key 144s Target id: _diffrn_scan.number_of_scanned_axes 144s Found explicit loop category alias: ds for diffrn_scan 144s Target id: _diffrn_scan_frame.key 144s Target id: _diffrn_scan_simple_frames.id 144s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 144s Target id: _axis.vector_convention2 144s All recursive calls will set allow_defaults to False 144s Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] 144s Aliases for _diffrn_detector_monolithic.id: [] 144s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 144s Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 144s Aliases for _diffrn_detector.number_of_elements: [] 144s Executing function for _diffrn_detector.number_of_elements: 144s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 144s Function passed variables 'adscq210-sn457' 144s names in cat = {'_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.key', '_diffrn_detector_element.detector_id'} 144s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 144s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 144s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 144s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.layer_thickness', '_diffrn_detector.type', '_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.number_of_axes'] 144s _diffrn_detector.layer_thickness: is_value False provide_value False value ['0.00000'] 144s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 144s Turning [1] into string 144s 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']} 144s Set _diffrn_detector.number_of_elements to derived value [1] 144s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 144s Source dataname set: {'diffrn_id', 'id', 'make', 'layer_thickness', 'number_of_elements', 'number_of_axes', 'description', 'gain_setting'} 144s Target dataname set: {'id'} 144s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 144s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 144s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 144s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 144s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 144s 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']} 144s Fixing item order for ['_diffrn_detector_monolithic.id'] 145s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 145s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 145s CIF_CORE3.0.06 is a DDLm dictionary 145s Import mode All applied to following frames 145s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 145s COM_VAL1.4.05 is a DDLm dictionary 145s Import mode All applied to following frames 145s [] 145s Loopable cats:[] 145s Expansion list:{} 145s Expansion cat/obj values: {} 145s Keys for categories{} 145s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 145s TEMPL_ATTR1.4.08 is a DDLm dictionary 145s Import mode All applied to following frames 145s [] 145s Loopable cats:[] 145s Expansion list:{} 145s Expansion cat/obj values: {} 145s Keys for categories{} 145s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 145s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 145s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 145s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 145s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 145s Doing full dictionary initialisation 145s Target id: _geom_angle.value 145s Found explicit loop category alias: a for geom_angle 145s Found category used as item tag: subscribing 145s Set sub_subject to atom_site 145s Target id: _refine_diff.density_min 145s Target id: _refln.a_meas 145s Target id: geom_angle 145s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 145s dmin = ciffile['_geom.bond_distance_min'] 145s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 145s print('names in cat = %s' % repr(__pyallitems)) 145s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 145s print('names in cat -> %s' % repr(__pycitems)) 145s if len(__pycitems)==0: 145s __pydummy = ciffile['_model_site.label'] 145s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 145s print('After category creation, names in cat ->' + repr(__pycitems)) 145s 145s __loop_range1 = range(len(ciffile[__pycitems[0]])) 145s for i in __loop_range1: 145s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 145s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 145s print('names in cat = %s' % repr(__pyallitems)) 145s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 145s print('names in cat -> %s' % repr(__pycitems)) 145s if len(__pycitems)==0: 145s __pydummy = ciffile['_model_site.label'] 145s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 145s print('After category creation, names in cat ->' + repr(__pycitems)) 145s 145s __loop_range2 = range(len(ciffile[__pycitems[0]])) 145s for j in __loop_range2: 145s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 145s continue 145s 145s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 145s 145s d1 = numpy.linalg.norm( v1) 145s 145s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 145s continue 145s 145s 145s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 145s 145s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 145s print('names in cat = %s' % repr(__pyallitems)) 145s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 145s print('names in cat -> %s' % repr(__pycitems)) 145s if len(__pycitems)==0: 145s __pydummy = ciffile['_model_site.label'] 145s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 145s print('After category creation, names in cat ->' + repr(__pycitems)) 145s 145s __loop_range3 = range(len(ciffile[__pycitems[0]])) 145s __loop_range3 = [a for a in __loop_range3 if a > j] 145s for k in __loop_range3: 145s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 145s continue 145s 145s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 145s 145s d2 = numpy.linalg.norm( v2) 145s 145s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 145s continue 145s 145s 145s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 145s 145s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 145s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 145s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 145s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 145s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 145s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 145s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 145s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 145s 145s 145s 145s 145s 145s 145s 145s 145s Target id: _atom_type_scat.dispersion 145s Found explicit loop category alias: s for atom_type_scat 145s Target id: _cell.convert_uij_to_betaij 145s Found explicit loop category alias: c for cell 145s Target id: _space_group_symop.r 145s Target id: _atom_sites_cartn_transform.mat_23 145s Target id: _atom_sites_cartn_transform.mat_31 145s Target id: _refln.b_meas 145s Target id: _atom_type_scat.cromer_mann_coeffs 145s Found explicit loop category alias: t for atom_type_scat 145s Target id: geom_contact 145s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 145s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 145s print('names in cat = %s' % repr(__pyallitems)) 145s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 145s print('names in cat -> %s' % repr(__pycitems)) 145s if len(__pycitems)==0: 145s __pydummy = ciffile['_model_site.label'] 145s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 145s print('After category creation, names in cat ->' + repr(__pycitems)) 145s 145s __loop_range1 = range(len(ciffile[__pycitems[0]])) 145s for __pi1 in __loop_range1: 145s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 145s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 145s 145s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 145s print('names in cat = %s' % repr(__pyallitems)) 145s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 145s print('names in cat -> %s' % repr(__pycitems)) 145s if len(__pycitems)==0: 145s __pydummy = ciffile['_model_site.label'] 145s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 145s print('After category creation, names in cat ->' + repr(__pycitems)) 145s 145s __loop_range2 = range(len(ciffile[__pycitems[0]])) 145s for __pi2 in __loop_range2: 145s if ciffile["_model_site.symop"][__pi2]!='1_555': 145s continue 145s 145s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 145s 145s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 145s 145s label = ciffile["_model_site.label"][__pi2] 145s 145s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 145s print('names in cat = %s' % repr(__pyallitems)) 145s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 145s print('names in cat -> %s' % repr(__pycitems)) 145s if len(__pycitems)==0: 145s __pydummy = ciffile['_space_group_symop.id'] 145s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 145s print('After category creation, names in cat ->' + repr(__pycitems)) 145s 145s __loop_range3 = range(len(ciffile[__pycitems[0]])) 145s for ns in __loop_range3: 145s 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]) 145s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 145s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 145s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 145s tran = list( StarList([i,j,k])) 145s bxyz = drel_runtime.drel_add(axyz,tran) 145s 145s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 145s 145s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 145s 145s if dradc: 145s continue 145s 145s 145s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 145s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 145s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 145s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 145s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 145s 145s 145s 145s 145s 145s 145s 145s 145s 145s 145s 145s 145s Target id: _refln.f_meas 145s Target id: _atom_type_scat.hi_ang_fox_coeffs 145s Found explicit loop category alias: t for atom_type_scat 145s Target id: _geom_hbond.distance_ha 145s Found explicit loop category alias: g for geom_hbond 145s Found category used as item tag: subscribing 145s Set sub_subject to atom_site 145s Found category used as item tag: subscribing 145s Set sub_subject to atom_site 145s Target id: _model_site.radius_contact 145s Found explicit loop category alias: m for model_site 145s Found category used as item tag: subscribing 145s Set sub_subject to atom_type 145s Target id: _refln.hkl 145s Found explicit loop category alias: r for refln 145s Target id: _refln.form_factor_table 145s Found explicit loop category alias: r for refln 145s Target id: _atom_sites_fract_transform.vector 145s Found explicit loop category alias: t for atom_sites_fract_transform 145s Target id: _refln.f_complex 145s Found explicit loop category alias: r for refln 145s Found category used as item tag: subscribing 145s Set sub_subject to atom_type_scat 145s Target id: _refln.a_calc 145s Target id: _refine_ls.f_calc_precision 145s Target id: _refln.f_calc 145s Target id: _cell_measurement_refln.hkl 145s Found explicit loop category alias: c for cell_measurement_refln 145s Target id: _cell.reciprocal_orthogonal_matrix 145s Target id: _cell.vector_b 145s Target id: _diffrn_standard_refln.hkl 145s Found explicit loop category alias: d for diffrn_standard_refln 145s Target id: _diffrn_refln.hkl 145s Found explicit loop category alias: a for diffrn_refln 145s Target id: _atom_sites_cartn_transform.vector 145s Target id: _atom_site.type_symbol 145s Target id: _cell.reciprocal_angle_alpha 145s Found explicit loop category alias: c for cell 145s Target id: _model_site.adp_matrix_beta 145s Found explicit loop category alias: m for model_site 145s Set sub_subject to atom_site 145s Set sub_subject to space_group_symop 145s Target id: _cell.convert_uiso_to_uij 145s Found explicit loop category alias: c for cell 145s Target id: _atom_sites_cartn_transform.mat_32 145s Target id: _atom_site_aniso.matrix_b 145s Found explicit loop category alias: a for atom_site_aniso 145s Target id: geom_bond 145s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 145s dmin = ciffile['_geom.bond_distance_min'] 145s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 145s print('names in cat = %s' % repr(__pyallitems)) 145s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 145s print('names in cat -> %s' % repr(__pycitems)) 145s if len(__pycitems)==0: 145s __pydummy = ciffile['_model_site.label'] 145s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 145s print('After category creation, names in cat ->' + repr(__pycitems)) 145s 145s __loop_range1 = range(len(ciffile[__pycitems[0]])) 145s for i in __loop_range1: 145s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 145s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 145s print('names in cat = %s' % repr(__pyallitems)) 145s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 145s print('names in cat -> %s' % repr(__pycitems)) 145s if len(__pycitems)==0: 145s __pydummy = ciffile['_model_site.label'] 145s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 145s print('After category creation, names in cat ->' + repr(__pycitems)) 145s 145s __loop_range2 = range(len(ciffile[__pycitems[0]])) 145s for j in __loop_range2: 145s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 145s continue 145s 145s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 145s 145s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 145s continue 145s 145s 145s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 145s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 145s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 145s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 145s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 145s 145s 145s 145s 145s 145s 145s Target id: _cell.reciprocal_length_c 145s Target id: _model_site.cartn_xyz 145s Found explicit loop category alias: m for model_site 145s Target id: _atom_type.key 145s Target id: _atom_site.fract_xyz 145s Found explicit loop category alias: a for atom_site 145s Target id: _cell.reciprocal_length_a 145s Target id: _geom_contact.distance 145s Found explicit loop category alias: c for geom_contact 145s Found category used as item tag: subscribing 145s Set sub_subject to atom_site 145s Target id: _atom_sites_cartn_transform.mat_12 145s Target id: _display_colour.rgb 145s Found explicit loop category alias: c for display_colour 145s Target id: _space_group_symop.seitz_matrix 145s Target id: _exptl_crystal.density_diffrn 145s Target id: atom_type 145s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 145s typelist = list() 145s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 145s print('names in cat = %s' % repr(__pyallitems)) 145s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 145s print('names in cat -> %s' % repr(__pycitems)) 145s if len(__pycitems)==0: 145s __pydummy = ciffile['_atom_site.label'] 145s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 145s print('After category creation, names in cat ->' + repr(__pycitems)) 145s 145s __loop_range1 = range(len(ciffile[__pycitems[0]])) 145s for __pi1 in __loop_range1: 145s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 145s if type not in typelist: 145s typelist = drel_runtime.aug_append(typelist,type) 145s 145s 145s 145s for type in copy(typelist): 145s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 145s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 145s 145s 145s 145s Target id: _diffrn_reflns.limit_max 145s Found explicit loop category alias: t for diffrn_reflns 145s Target id: _cell.metric_tensor 145s Found explicit loop category alias: c for cell 145s Target id: _atom_type_scat.dispersion_imag 145s Found explicit loop category alias: q for atom_type_scat 145s Target id: _diffrn_reflns_transf_matrix.tij 145s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 145s Target id: _model_site.fract_xyz 145s Found explicit loop category alias: m for model_site 145s Found category used as item tag: subscribing 145s Set sub_subject to atom_site 145s Target id: _model_site.adp_eigen_system 145s Target id: _atom_type_scat.dispersion_real 145s Found explicit loop category alias: q for atom_type_scat 145s Target id: _atom_type.radius_contact 145s Target id: _atom_sites_cartn_transform.matrix 145s Target id: _cell.vector_c 145s Target id: _refln.phase_calc 145s Target id: _geom_hbond.angle_dha 145s Found explicit loop category alias: a for geom_hbond 145s Found category used as item tag: subscribing 145s Set sub_subject to atom_site 145s Target id: geom_torsion 145s Syntax error at position 1410, line 100700 token =, value = 145s Surrounding text: .atom_site_label_1 = m1.label 145s .atom_site_label_2 *= m2.label 145s .atom_site_label_3 = m3.label 145s 145s Syntax error in method for geom_torsion; leaving as is 145s ("", 'SyntaxError()') 145s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 145s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 145s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 145s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 145s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 145s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 145s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 145s tok = call_errorfunc(self.errorfunc, errtoken, self) 145s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 145s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 145s r = errorfunc(token) 145s ^^^^^^^^^^^^^^^^ 145s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 145s raise SyntaxError 145s None 145s Target id: _cell.reciprocal_vector_a 145s Found explicit loop category alias: c for cell 145s Target id: _refine_diff.density_rms 145s Target id: _refln.f_squared_meas 145s Target id: _space_group_symop.rt 145s Target id: _cell.reciprocal_metric_tensor 145s Found explicit loop category alias: c for cell 145s Target id: _atom_site.site_symmetry_multiplicity 145s Found explicit loop category alias: a for atom_site 145s Target id: _atom_site.cartn_xyz 145s Found explicit loop category alias: a for atom_site 145s Target id: _atom_site.tensor_beta 145s Found explicit loop category alias: a for atom_site 145s Target id: _diffrn_orient_matrix.ubij 145s Found explicit loop category alias: o for diffrn_orient_matrix 145s Target id: _space_group.crystal_system 145s Target id: _cell.reciprocal_vector_c 145s Found explicit loop category alias: c for cell 145s Target id: _space_group_symop.t 145s Target id: _refln.f_squared_meas_su 145s Target id: _atom_sites_cartn_transform.mat_11 145s Target id: _atom_sites_cartn_transform.mat_21 145s Target id: _refine_ls.r_factor_all 145s Target id: _reflns.limit_min 145s Found explicit loop category alias: t for reflns 145s Target id: _refine_diff.density_max 145s Target id: _atom_sites_cartn_transform.mat_33 145s Target id: _diffrn_reflns.limit_min 145s Found explicit loop category alias: t for diffrn_reflns 145s Target id: _atom_sites_cartn_transform.mat_13 145s Target id: _space_group.multiplicity 145s Target id: _model_site.radius_bond 145s Found explicit loop category alias: m for model_site 145s Found category used as item tag: subscribing 145s Set sub_subject to atom_type 145s Target id: _cell.atomic_mass 145s Target id: _refln.sin_theta_over_lambda 145s Found explicit loop category alias: r for refln 145s Target id: _atom_site_aniso.matrix_u 145s Found explicit loop category alias: a for atom_site_aniso 145s Target id: _refln.f_squared_calc 145s Target id: _diffrn_orient_refln.hkl 145s Found explicit loop category alias: a for diffrn_orient_refln 145s Target id: _atom_site_aniso.type_symbol 145s Target id: _cell.reciprocal_length_b 145s Target id: _atom_sites_fract_transform.matrix 145s Found explicit loop category alias: a for atom_sites_fract_transform 145s Target id: _geom_hbond.distance_da 145s Found explicit loop category alias: g for geom_hbond 145s Found category used as item tag: subscribing 145s Set sub_subject to atom_site 145s Found category used as item tag: subscribing 145s Set sub_subject to atom_site 145s Target id: _atom_sites_cartn_transform.mat_22 145s Target id: _exptl_crystal_face.hkl 145s Found explicit loop category alias: f for exptl_crystal_face 145s Target id: _cell.reciprocal_vector_b 145s Found explicit loop category alias: c for cell 145s Target id: _refln.d_spacing 145s Target id: model_site 145s Found category used as item tag: subscribing 145s Set sub_subject to atom_type 145s Found category used as item tag: subscribing 145s Set sub_subject to atom_type 145s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 145s atomlist = list() 145s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 145s print('names in cat = %s' % repr(__pyallitems)) 145s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 145s print('names in cat -> %s' % repr(__pycitems)) 145s if len(__pycitems)==0: 145s __pydummy = ciffile['_atom_site.label'] 145s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 145s print('After category creation, names in cat ->' + repr(__pycitems)) 145s 145s __loop_range1 = range(len(ciffile[__pycitems[0]])) 145s for __pi1 in __loop_range1: 145s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 145s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 145s 145s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 145s 145s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 145s 145s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 145s 145s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 145s 145s 145s molelist = list() 145s dmin = ciffile['_geom.bond_distance_min'] 145s m = 0 145s n = 0 145s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 145s if m1!=0: 145s continue 145s 145s m = drel_runtime.aug_add(m,1) 145s 145s n = drel_runtime.aug_add(n,1) 145s 145s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 145s 145s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 145s 145s while True: 145s connect = "no" 145s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 145s if m2!=m: 145s continue 145s 145s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 145s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 145s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 145s print('names in cat = %s' % repr(__pyallitems)) 145s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 145s print('names in cat -> %s' % repr(__pycitems)) 145s if len(__pycitems)==0: 145s __pydummy = ciffile['_space_group_symop.id'] 145s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 145s print('After category creation, names in cat ->' + repr(__pycitems)) 145s 145s __loop_range2 = range(len(ciffile[__pycitems[0]])) 145s for ns in __loop_range2: 145s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 145s bxyz,tran = Closest( axyz,a2,ciffile) 145s 145s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 145s 145s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 145s 145s 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 }"] 146s 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 }'] 146s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 146s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 146s def Symop (n,t,ciffile): 146s d = drel_runtime.drel_add(t,5) 146s 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])) 146s 146s 146s return Symop 146s 146s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 146s def SymKey (s,ciffile): 146s if s=='.': 146s n = 1 146s 146s else: 146s n = int( s[0]) 146s 146s SymKey = n 146s 146s 146s return SymKey 146s 146s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 146s def SymLat (s,ciffile): 146s if s[0]==' ': 146s v = StarList([5,5,5]) 146s 146s else: 146s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 146s 146s SymLat = numpy.subtract(v,5) 146s 146s 146s return SymLat 146s 146s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 146s def Closest (v,w,ciffile): 146s d = numpy.subtract(v,w) 146s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 146s 146s Closest = list( [drel_runtime.drel_add(v,t),t]) 146s 146s 146s return Closest 146s 146s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 146s def AtomType (s,ciffile): 146s m = len( s) 146s n = 1 146s 146s if m>1 and s[1] not in '0123456789': 146s n = 2 146s 146s 146s if m>2 and s[2] in '+-': 146s n = 3 146s 146s 146s if m>3 and s[3] in '+-': 146s n = 4 146s 146s 146s AtomType = s[0:n] 146s 146s 146s return AtomType 146s 146s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 146s def SeitzFromJones (j,ciffile): 146s joneschrs = "123456xyz/,+- " 146s 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') 146s 146s axis = 0 146s 146s sign = 1 146s 146s inum = 0 146s 146s for i in range(0,numpy.subtract(len( j),1)+1,1): 146s c = j[i] 146s if c not in joneschrs: 146s print( 'illegal char in symmetry xyz') 146s 146s 146s if c==' ': 146s continue 146s 146s 146s if c==',': 146s axis = drel_runtime.aug_add(axis,1) 146s inum = 0 146s 146s sign = 1 146s 146s 146s elif c=='+': 146s sign = drel_runtime.drel_dot(+1,1) 146s 146s elif c=='-': 146s sign = drel_runtime.drel_dot(-1,1) 146s 146s elif c=='x': 146s s[axis,0] = sign 146s 146s elif c=='y': 146s s[axis,1] = sign 146s 146s elif c=='z': 146s s[axis,2] = sign 146s 146s else: 146s if inum==0: 146s m = int( c) 146s 146s if inum==1 and c!='/': 146s print( 'illegal num in symmetry xyz') 146s 146s 146s if inum==2: 146s n = int( c) 146s if n==5: 146s print( 'illegal translation in symmetry xyz') 146s 146s 146s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 146s 146s sign = 1 146s 146s 146s 146s inum = drel_runtime.aug_add(inum,1) 146s 146s 146s 146s 146s 146s SeitzFromJones = s 146s 146s 146s return SeitzFromJones 146s 146s Set sub_subject to space_group_symop 146s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 146s def SymEquiv (c,x,ciffile): 146s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 146s 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)) 146s 146s 146s return SymEquiv 146s 146s demo_dic0.1.1 is a DDLm dictionary 146s Import mode All applied to following frames 146s [] 146s Loopable cats:['diffrn_scan_simple_frames', 'array_structure_list', 'diffrn_detector_element', 'full_frame', 'simple_array_axis', 'diffrn_detector_monolithic', 'diffrn_detector', 'scan_array_data', 'diffrn_data_frame', 'diffrn_scan_axis', 'diffrn_refln', 'diffrn_scan', 'diffrn_measurement', 'detector_axis', 'array_intensities', 'diffrn_scan_frame', 'goniometer_axis', 'diffrn_measurement_axis', 'diffrn_radiation_wavelength', 'diffrn_scan_simple', 'array_structure_list_section', 'diffrn_radiation', 'simple_data_axis', 'diffrn_scan_frame_axis', 'array_data', 'array_structure_list_axis', 'diffrn_scan_frame_monitor', 'array_structure', 'diffrn_detector_axis', 'diffrn_detector_monolithic_element', 'axis', 'array_element_size'] 146s Expansion list:{} 146s Expansion cat/obj values: {} 146s Keys for categories{'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'detector_axis': [['_detector_axis.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'axis': [['_axis.id', '_axis.equipment']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']]} 146s Doing full dictionary initialisation 146s Target id: diffrn_scan_simple_frames 146s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 146s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_scan_array_data.scan_id'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range1 = range(len(ciffile[__pycitems[0]])) 146s for __pi1 in __loop_range1: 146s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 146s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 146s __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)]]}) 146s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 146s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 146s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 146s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 146s __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))])]}) 146s 146s 146s 146s 146s Target id: _diffrn_detector_element.key 146s Target id: _diffrn_scan.frame_id_start 146s Found explicit loop category alias: ds for diffrn_scan 146s Target id: _axis.key 146s Target id: _axis.offset_convention2 146s Target id: simple_array_axis 146s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 146s seen_sets = list() 146s seen_axes = list() 146s coupled_sets = list() 146s __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range1 = range(len(ciffile[__pycitems[0]])) 146s for __pi1 in __loop_range1: 146s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 146s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 146s 146s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 146s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 146s 146s else: 146s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 146s 146s 146s 146s coupled_axes = list() 146s __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range2 = range(len(ciffile[__pycitems[0]])) 146s for __pi2 in __loop_range2: 146s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 146s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 146s 146s 146s __pyallitems = {'_axis.id', '_axis.system', '_axis.offset[3]', '_axis.type', '_axis.rotation_axis', '_axis.vector[1]', '_axis.offset[2]', '_axis.depends_on', '_axis.offset_convention2', '_axis.rotation', '_axis.equipment_component', '_axis.offset', '_axis.vector', '_axis.equipment', '_axis.offset[1]', '_axis.vector[3]', '_axis.key', '_axis.vector_convention2', '_axis.vector[2]'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_axis.id'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range2 = range(len(ciffile[__pycitems[0]])) 146s for __pi2 in __loop_range2: 146s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 146s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 146s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 146s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 146s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 146s 146s 146s 146s 146s Target id: _axis.offset 146s Target id: scan_array_data 146s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 146s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range1 = range(len(ciffile[__pycitems[0]])) 146s for __pi1 in __loop_range1: 146s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 146s 146s 146s 146s Target id: _diffrn_data_frame.detector_element_key 146s Target id: _full_frame.scan_id 146s Target id: _diffrn_scan_simple.axis_id 146s Found explicit loop category alias: dss for diffrn_scan_simple 146s Target id: _axis.vector[2] 146s Target id: _array_structure_list.id 146s Target id: diffrn_scan_frame 146s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 146s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 146s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 146s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 146s 146s 146s 146s Target id: _full_frame.frame_id 146s Target id: simple_data_axis 146s Set sub_subject to diffrn_scan 146s Set sub_subject to full_frame 146s Set sub_subject to diffrn_scan_simple 146s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 146s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_scan_array_data.scan_id'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range1 = range(len(ciffile[__pycitems[0]])) 146s for __pi1 in __loop_range1: 146s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 146s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 146s 146s frame_key = StarList([scan_id,one_frame_id]) 146s 146s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 146s 146s maxprec = 0 146s 146s __pyallitems = {'_array_structure_list.id', '_array_structure_list.dimension', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.axis_set_id'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_array_structure_list.array_id'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range2 = range(len(ciffile[__pycitems[0]])) 146s for __pi2 in __loop_range2: 146s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 146s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 146s precedence = ciffile["_array_structure_list.precedence"][__pi2] 146s 146s maxprec = max( StarList([maxprec,precedence])) 146s 146s __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range3 = range(len(ciffile[__pycitems[0]])) 146s for __pi3 in __loop_range3: 146s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 146s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 146s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 146s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 146s 146s 146s 146s 146s 146s 146s 146s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 146s __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')]}) 146s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 146s 146s 146s 146s 146s Target id: _array_structure_list_axis.id 146s Target id: _axis.vector 146s Target id: _diffrn_scan.number_of_detectors 146s Target id: array_data 146s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 146s __pyallitems = {'_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range2 = range(len(ciffile[__pycitems[0]])) 146s for __pi2 in __loop_range2: 146s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 146s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 146s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 146s 146s 146s 146s 146s Target id: _axis.vector[1] 146s Target id: _diffrn_data_frame.key 146s Found explicit loop category alias: ddf for diffrn_data_frame 146s Target id: _diffrn_detector_monolithic_element.key 146s Target id: _axis.vector[3] 146s Target id: _simple_array_axis.vector_convention2 146s Found explicit loop category alias: saa for simple_array_axis 146s Target id: _full_frame.id 146s Target id: _simple_array_axis.offset_convention2 146s Found explicit loop category alias: saa for simple_array_axis 146s Target id: _diffrn_detector.number_of_elements 146s Found explicit loop category alias: dd for diffrn_detector 146s Target id: _scan_array_data.array_data 146s Found explicit loop category alias: sad for scan_array_data 146s Set sub_subject to diffrn_scan 146s Set sub_subject to diffrn_scan_frame 146s Set sub_subject to full_frame 146s Set sub_subject to array_data 146s Target id: _diffrn_scan_axis.key 146s Target id: _diffrn_scan.number_of_scanned_axes 146s Found explicit loop category alias: ds for diffrn_scan 146s Target id: _diffrn_scan_frame.key 146s Target id: _diffrn_scan_simple_frames.id 146s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 146s Target id: _axis.vector_convention2 146s All recursive calls will set allow_defaults to False 146s Recursion watch: call stack: ['_full_frame.id'] 146s Aliases for _full_frame.id: [] 146s **Now constructing category full_frame using DDLm attributes** 146s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] 146s Aliases for _diffrn_data_frame.detector_element_key: [] 146s Executing function for _diffrn_data_frame.detector_element_key: 146s _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 146s _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 146s Function passed variables 'element1' 'adscq210-sn457' 146s Function passed variables 'element1' 'adscq210-sn457' 146s Function passed variables 'element1' 'adscq210-sn457' 146s Function passed variables 'element1' 'adscq210-sn457' 146s Function passed variables 'element1' 'adscq210-sn457' 146s Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id'] 146s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 146s _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']] 146s 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']} 146s 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']] 146s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] 146s Aliases for _diffrn_detector_monolithic_element.key: [] 146s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 146s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 146s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 146s Aliases for _diffrn_detector_monolithic.id: [] 146s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 146s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 146s Aliases for _diffrn_detector.number_of_elements: [] 146s Executing function for _diffrn_detector.number_of_elements: 146s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 146s Function passed variables 'adscq210-sn457' 146s names in cat = {'_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.key', '_diffrn_detector_element.detector_id'} 146s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 146s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 146s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 146s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.layer_thickness', '_diffrn_detector.type', '_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.number_of_axes'] 146s _diffrn_detector.layer_thickness: is_value False provide_value False value ['0.00000'] 146s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 146s Turning [1] into string 146s 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']} 146s Set _diffrn_detector.number_of_elements to derived value [1] 146s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 146s Source dataname set: {'diffrn_id', 'id', 'make', 'layer_thickness', 'number_of_elements', 'number_of_axes', 'description', 'gain_setting'} 146s Target dataname set: {'id'} 146s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 146s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 146s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 146s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 146s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 146s 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']} 146s Fixing item order for ['_diffrn_detector_monolithic.id'] 146s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 146s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 146s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 146s Aliases for _diffrn_detector_element.key: [] 146s Executing function for _diffrn_detector_element.key: 146s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 146s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 146s Function passed variables 'element1' 'adscq210-sn457' 146s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 146s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 146s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 146s 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']} 146s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 146s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 146s Source dataname set: {'key', 'reference_center_units', 'id', 'reference_center_slow', 'reference_center_fast', 'detector_id'} 146s Target dataname set: {'key', 'id', 'detector_id'} 146s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 146s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 146s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 146s Source dataname set: {'id'} 146s Target dataname set: {'key', 'id', 'detector_id'} 146s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 146s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 146s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 146s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 146s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 146s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 146s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 146s 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']} 146s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 146s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 146s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 146s 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']} 146s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 146s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 146s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 146s 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']} 146s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 146s **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']} 146s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 146s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.key'] 146s Aliases for _diffrn_data_frame.key: [] 146s Executing function for _diffrn_data_frame.key: 146s _diffrn_data_frame.scan_id: is_value False provide_value True value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 146s _diffrn_data_frame.id: is_value False provide_value True value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] 146s Function passed variables 'scan1' 'frame1' 146s Function passed variables 'scan1' 'frame2' 146s Function passed variables 'scan1' 'frame3' 146s Function passed variables 'scan1' 'frame4' 146s Function passed variables 'scan1' 'frame5' 146s Adding _diffrn_data_frame.key, found pre-existing names: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id'] 146s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 146s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 146s 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']} 146s Set _diffrn_data_frame.key to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 146s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 146s Source dataname set: {'scan_id', 'id', 'key', 'array_section_id', 'array_id', 'detector_element_id', 'center_units', 'center_fast', 'binary_id', 'detector_element_key', 'center_slow', 'details', 'detector_id'} 146s Target dataname set: {'scan_id', 'frame_id', 'id', 'array_id', 'detector_element_id', 'binary_id', 'detector_element_key'} 146s Projecting through following datanames from diffrn_data_frame to full_frame{'scan_id', 'array_id', 'detector_element_id', 'binary_id'} 146s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 146s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 146s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 146s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 146s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 146s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 146s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 146s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 146s Source dataname set: {'key', 'id', 'detector_id'} 146s Target dataname set: {'scan_id', 'frame_id', 'id', 'array_id', 'detector_element_id', 'binary_id', 'detector_element_key'} 146s Projecting through following datanames from diffrn_detector_monolithic_element to full_frameset() 146s Adding _full_frame.id, found pre-existing names: [] 146s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 146s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 146s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 146s 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']} 146s Adding _full_frame.detector_element_key, found pre-existing names: ['_full_frame.id'] 146s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 146s _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']] 146s 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']} 146s Adding _full_frame.scan_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.id'] 146s _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']] 146s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 146s 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.scan_id']} 146s Adding _full_frame.array_id, found pre-existing names: ['_full_frame.scan_id', '_full_frame.detector_element_key', '_full_frame.id'] 146s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 146s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 147s 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.scan_id', '_full_frame.array_id']}. 147s Adding _full_frame.detector_element_id, found pre-existing names: ['_full_frame.scan_id', '_full_frame.array_id', '_full_frame.detector_element_key', '_full_frame.id'] 147s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 147s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 147s 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.scan_id', '_full_frame.array_id', '_full_frame.detector_element_id']} 147s Adding _full_frame.binary_id, found pre-existing names: ['_full_frame.scan_id', '_full_frame.array_id', '_full_frame.detector_element_id', '_full_frame.detector_element_key', '_full_frame.id'] 147s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 147s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 147s 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.scan_id', '_full_frame.array_id', '_full_frame.detector_element_id', '_full_frame.binary_id']} 147s Fixing item order for ['_full_frame.id'] 147s **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.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_full_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_full_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_full_frame.binary_id': ['1', '2', '3', '4', '5']} 147s Set _full_frame.id to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 147s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 147s Frames from monolithic detector:[['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 147s CIF_CORE3.0.06 is a DDLm dictionary 147s Import mode All applied to following frames 147s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 147s COM_VAL1.4.05 is a DDLm dictionary 147s Import mode All applied to following frames 147s [] 147s Loopable cats:[] 147s Expansion list:{} 147s Expansion cat/obj values: {} 147s Keys for categories{} 147s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 147s TEMPL_ATTR1.4.08 is a DDLm dictionary 147s Import mode All applied to following frames 147s [] 147s Loopable cats:[] 147s Expansion list:{} 147s Expansion cat/obj values: {} 147s Keys for categories{} 147s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 147s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 147s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 147s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 147s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 147s Doing full dictionary initialisation 147s Target id: _geom_angle.value 147s Found explicit loop category alias: a for geom_angle 147s Found category used as item tag: subscribing 147s Set sub_subject to atom_site 147s Target id: _refine_diff.density_min 147s Target id: _refln.a_meas 147s Target id: geom_angle 147s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 147s dmin = ciffile['_geom.bond_distance_min'] 147s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 147s print('names in cat = %s' % repr(__pyallitems)) 147s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 147s print('names in cat -> %s' % repr(__pycitems)) 147s if len(__pycitems)==0: 147s __pydummy = ciffile['_model_site.label'] 147s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 147s print('After category creation, names in cat ->' + repr(__pycitems)) 147s 147s __loop_range1 = range(len(ciffile[__pycitems[0]])) 147s for i in __loop_range1: 147s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 147s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 147s print('names in cat = %s' % repr(__pyallitems)) 147s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 147s print('names in cat -> %s' % repr(__pycitems)) 147s if len(__pycitems)==0: 147s __pydummy = ciffile['_model_site.label'] 147s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 147s print('After category creation, names in cat ->' + repr(__pycitems)) 147s 147s __loop_range2 = range(len(ciffile[__pycitems[0]])) 147s for j in __loop_range2: 147s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 147s continue 147s 147s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 147s 147s d1 = numpy.linalg.norm( v1) 147s 147s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 147s continue 147s 147s 147s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 147s 147s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 147s print('names in cat = %s' % repr(__pyallitems)) 147s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 147s print('names in cat -> %s' % repr(__pycitems)) 147s if len(__pycitems)==0: 147s __pydummy = ciffile['_model_site.label'] 147s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 147s print('After category creation, names in cat ->' + repr(__pycitems)) 147s 147s __loop_range3 = range(len(ciffile[__pycitems[0]])) 147s __loop_range3 = [a for a in __loop_range3 if a > j] 147s for k in __loop_range3: 147s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 147s continue 147s 147s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 147s 147s d2 = numpy.linalg.norm( v2) 147s 147s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 147s continue 147s 147s 147s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 147s 147s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 147s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 147s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 147s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 147s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 147s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 147s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 147s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 147s 147s 147s 147s 147s 147s 147s 147s 147s Target id: _atom_type_scat.dispersion 147s Found explicit loop category alias: s for atom_type_scat 147s Target id: _cell.convert_uij_to_betaij 147s Found explicit loop category alias: c for cell 147s Target id: _space_group_symop.r 147s Target id: _atom_sites_cartn_transform.mat_23 147s Target id: _atom_sites_cartn_transform.mat_31 147s Target id: _refln.b_meas 147s Target id: _atom_type_scat.cromer_mann_coeffs 147s Found explicit loop category alias: t for atom_type_scat 147s Target id: geom_contact 147s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 147s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 147s print('names in cat = %s' % repr(__pyallitems)) 147s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 147s print('names in cat -> %s' % repr(__pycitems)) 147s if len(__pycitems)==0: 147s __pydummy = ciffile['_model_site.label'] 147s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 147s print('After category creation, names in cat ->' + repr(__pycitems)) 147s 147s __loop_range1 = range(len(ciffile[__pycitems[0]])) 147s for __pi1 in __loop_range1: 147s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 147s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 147s 147s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 147s print('names in cat = %s' % repr(__pyallitems)) 147s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 147s print('names in cat -> %s' % repr(__pycitems)) 147s if len(__pycitems)==0: 147s __pydummy = ciffile['_model_site.label'] 147s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 147s print('After category creation, names in cat ->' + repr(__pycitems)) 147s 147s __loop_range2 = range(len(ciffile[__pycitems[0]])) 147s for __pi2 in __loop_range2: 147s if ciffile["_model_site.symop"][__pi2]!='1_555': 147s continue 147s 147s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 147s 147s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 147s 147s label = ciffile["_model_site.label"][__pi2] 147s 147s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 147s print('names in cat = %s' % repr(__pyallitems)) 147s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 147s print('names in cat -> %s' % repr(__pycitems)) 147s if len(__pycitems)==0: 147s __pydummy = ciffile['_space_group_symop.id'] 147s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 147s print('After category creation, names in cat ->' + repr(__pycitems)) 147s 147s __loop_range3 = range(len(ciffile[__pycitems[0]])) 147s for ns in __loop_range3: 147s 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]) 147s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 147s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 147s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 147s tran = list( StarList([i,j,k])) 147s bxyz = drel_runtime.drel_add(axyz,tran) 147s 147s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 147s 147s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 147s 147s if dradc: 147s continue 147s 147s 147s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 147s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 147s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 147s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 147s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 147s 147s 147s 147s 147s 147s 147s 147s 147s 147s 147s 148s 148s Target id: _refln.f_meas 148s Target id: _atom_type_scat.hi_ang_fox_coeffs 148s Found explicit loop category alias: t for atom_type_scat 148s Target id: _geom_hbond.distance_ha 148s Found explicit loop category alias: g for geom_hbond 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_site 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_site 148s Target id: _model_site.radius_contact 148s Found explicit loop category alias: m for model_site 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_type 148s Target id: _refln.hkl 148s Found explicit loop category alias: r for refln 148s Target id: _refln.form_factor_table 148s Found explicit loop category alias: r for refln 148s Target id: _atom_sites_fract_transform.vector 148s Found explicit loop category alias: t for atom_sites_fract_transform 148s Target id: _refln.f_complex 148s Found explicit loop category alias: r for refln 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_type_scat 148s Target id: _refln.a_calc 148s Target id: _refine_ls.f_calc_precision 148s Target id: _refln.f_calc 148s Target id: _cell_measurement_refln.hkl 148s Found explicit loop category alias: c for cell_measurement_refln 148s Target id: _cell.reciprocal_orthogonal_matrix 148s Target id: _cell.vector_b 148s Target id: _diffrn_standard_refln.hkl 148s Found explicit loop category alias: d for diffrn_standard_refln 148s Target id: _diffrn_refln.hkl 148s Found explicit loop category alias: a for diffrn_refln 148s Target id: _atom_sites_cartn_transform.vector 148s Target id: _atom_site.type_symbol 148s Target id: _cell.reciprocal_angle_alpha 148s Found explicit loop category alias: c for cell 148s Target id: _model_site.adp_matrix_beta 148s Found explicit loop category alias: m for model_site 148s Set sub_subject to atom_site 148s Set sub_subject to space_group_symop 148s Target id: _cell.convert_uiso_to_uij 148s Found explicit loop category alias: c for cell 148s Target id: _atom_sites_cartn_transform.mat_32 148s Target id: _atom_site_aniso.matrix_b 148s Found explicit loop category alias: a for atom_site_aniso 148s Target id: geom_bond 148s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 148s dmin = ciffile['_geom.bond_distance_min'] 148s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 148s print('names in cat = %s' % repr(__pyallitems)) 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('names in cat -> %s' % repr(__pycitems)) 148s if len(__pycitems)==0: 148s __pydummy = ciffile['_model_site.label'] 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('After category creation, names in cat ->' + repr(__pycitems)) 148s 148s __loop_range1 = range(len(ciffile[__pycitems[0]])) 148s for i in __loop_range1: 148s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 148s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 148s print('names in cat = %s' % repr(__pyallitems)) 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('names in cat -> %s' % repr(__pycitems)) 148s if len(__pycitems)==0: 148s __pydummy = ciffile['_model_site.label'] 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('After category creation, names in cat ->' + repr(__pycitems)) 148s 148s __loop_range2 = range(len(ciffile[__pycitems[0]])) 148s for j in __loop_range2: 148s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 148s continue 148s 148s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 148s 148s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 148s continue 148s 148s 148s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 148s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 148s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 148s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 148s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 148s 148s 148s 148s 148s 148s 148s Target id: _cell.reciprocal_length_c 148s Target id: _model_site.cartn_xyz 148s Found explicit loop category alias: m for model_site 148s Target id: _atom_type.key 148s Target id: _atom_site.fract_xyz 148s Found explicit loop category alias: a for atom_site 148s Target id: _cell.reciprocal_length_a 148s Target id: _geom_contact.distance 148s Found explicit loop category alias: c for geom_contact 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_site 148s Target id: _atom_sites_cartn_transform.mat_12 148s Target id: _display_colour.rgb 148s Found explicit loop category alias: c for display_colour 148s Target id: _space_group_symop.seitz_matrix 148s Target id: _exptl_crystal.density_diffrn 148s Target id: atom_type 148s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 148s typelist = list() 148s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 148s print('names in cat = %s' % repr(__pyallitems)) 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('names in cat -> %s' % repr(__pycitems)) 148s if len(__pycitems)==0: 148s __pydummy = ciffile['_atom_site.label'] 148s __pycitems = [a for a in __p.yallitems if ciffile.has_key_or_alias(a)] 148s print('After category creation, names in cat ->' + repr(__pycitems)) 148s 148s __loop_range1 = range(len(ciffile[__pycitems[0]])) 148s for __pi1 in __loop_range1: 148s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 148s if type not in typelist: 148s typelist = drel_runtime.aug_append(typelist,type) 148s 148s 148s 148s for type in copy(typelist): 148s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 148s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 148s 148s 148s 148s Target id: _diffrn_reflns.limit_max 148s Found explicit loop category alias: t for diffrn_reflns 148s Target id: _cell.metric_tensor 148s Found explicit loop category alias: c for cell 148s Target id: _atom_type_scat.dispersion_imag 148s Found explicit loop category alias: q for atom_type_scat 148s Target id: _diffrn_reflns_transf_matrix.tij 148s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 148s Target id: _model_site.fract_xyz 148s Found explicit loop category alias: m for model_site 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_site 148s Target id: _model_site.adp_eigen_system 148s Target id: _atom_type_scat.dispersion_real 148s Found explicit loop category alias: q for atom_type_scat 148s Target id: _atom_type.radius_contact 148s Target id: _atom_sites_cartn_transform.matrix 148s Target id: _cell.vector_c 148s Target id: _refln.phase_calc 148s Target id: _geom_hbond.angle_dha 148s Found explicit loop category alias: a for geom_hbond 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_site 148s Target id: geom_torsion 148s Syntax error at position 1410, line 107421 token =, value = 148s Surrounding text: .atom_site_label_1 = m1.label 148s .atom_site_label_2 *= m2.label 148s .atom_site_label_3 = m3.label 148s 148s Syntax error in method for geom_torsion; leaving as is 148s ("", 'SyntaxError()') 148s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 148s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 148s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 148s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 148s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 148s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 148s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 148s tok = call_errorfunc(self.errorfunc, errtoken, self) 148s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 148s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 148s r = errorfunc(token) 148s ^^^^^^^^^^^^^^^^ 148s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 148s raise SyntaxError 148s None 148s Target id: _cell.reciprocal_vector_a 148s Found explicit loop category alias: c for cell 148s Target id: _refine_diff.density_rms 148s Target id: _refln.f_squared_meas 148s Target id: _space_group_symop.rt 148s Target id: _cell.reciprocal_metric_tensor 148s Found explicit loop category alias: c for cell 148s Target id: _atom_site.site_symmetry_multiplicity 148s Found explicit loop category alias: a for atom_site 148s Target id: _atom_site.cartn_xyz 148s Found explicit loop category alias: a for atom_site 148s Target id: _atom_site.tensor_beta 148s Found explicit loop category alias: a for atom_site 148s Target id: _diffrn_orient_matrix.ubij 148s Found explicit loop category alias: o for diffrn_orient_matrix 148s Target id: _space_group.crystal_system 148s Target id: _cell.reciprocal_vector_c 148s Found explicit loop category alias: c for cell 148s Target id: _space_group_symop.t 148s Target id: _refln.f_squared_meas_su 148s Target id: _atom_sites_cartn_transform.mat_11 148s Target id: _atom_sites_cartn_transform.mat_21 148s Target id: _refine_ls.r_factor_all 148s Target id: _reflns.limit_min 148s Found explicit loop category alias: t for reflns 148s Target id: _refine_diff.density_max 148s Target id: _atom_sites_cartn_transform.mat_33 148s Target id: _diffrn_reflns.limit_min 148s Found explicit loop category alias: t for diffrn_reflns 148s Target id: _atom_sites_cartn_transform.mat_13 148s Target id: _space_group.multiplicity 148s Target id: _model_site.radius_bond 148s Found explicit loop category alias: m for model_site 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_type 148s Target id: _cell.atomic_mass 148s Target id: _refln.sin_theta_over_lambda 148s Found explicit loop category alias: r for refln 148s Target id: _atom_site_aniso.matrix_u 148s Found explicit loop category alias: a for atom_site_aniso 148s Target id: _refln.f_squared_calc 148s Target id: _diffrn_orient_refln.hkl 148s Found explicit loop category alias: a for diffrn_orient_refln 148s Target id: _atom_site_aniso.type_symbol 148s Target id: _cell.reciprocal_length_b 148s Target id: _atom_sites_fract_transform.matrix 148s Found explicit loop category alias: a for atom_sites_fract_transform 148s Target id: _geom_hbond.distance_da 148s Found explicit loop category alias: g for geom_hbond 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_site 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_site 148s Target id: _atom_sites_cartn_transform.mat_22 148s Target id: _exptl_crystal_face.hkl 148s Found explicit loop category alias: f for exptl_crystal_face 148s Target id: _cell.reciprocal_vector_b 148s Found explicit loop category alias: c for cell 148s Target id: _refln.d_spacing 148s Target id: model_site 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_type 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_type 148s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 148s atomlist = list() 148s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 148s print('names in cat = %s' % repr(__pyallitems)) 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('names in cat -> %s' % repr(__pycitems)) 148s if len(__pycitems)==0: 148s __pydummy = ciffile['_atom_site.label'] 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('After category creation, names in cat ->' + repr(__pycitems)) 148s 148s __loop_range1 = range(len(ciffile[__pycitems[0]])) 148s for __pi1 in __loop_range1: 148s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 148s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 148s 148s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 148s 148s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 148s 148s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 148s 148s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 148s 148s 148s molelist = list() 148s dmin = ciffile['_geom.bond_distance_min'] 148s m = 0 148s n = 0 148s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 148s if m1!=0: 148s continue 148s 148s m = drel_runtime.aug_add(m,1) 148s 148s n = drel_runtime.aug_add(n,1) 148s 148s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 148s 148s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 148s 148s while True: 148s connect = "no" 148s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 148s if m2!=m: 148s continue 148s 148s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 148s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 148s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 148s print('names in cat = %s' % repr(__pyallitems)) 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('names in cat -> %s' % repr(__pycitems)) 148s if len(__pycitems)==0: 148s __pydummy = ciffile['_space_group_symop.id'] 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('After category creation, names in cat ->' + repr(__pycitems)) 148s 148s __loop_range2 = range(len(ciffile[__pycitems[0]])) 148s for ns in __loop_range2: 148s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 148s bxyz,tran = Closest( axyz,a2,ciffile) 148s 148s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 148s 148s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 148s 148s 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 }"] 148s 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 }'] 148s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 148s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 148s def Symop (n,t,ciffile): 148s d = drel_runtime.drel_add(t,5) 148s 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])) 148s 148s 148s return Symop 148s 148s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 148s def SymKey (s,ciffile): 148s if s=='.': 148s n = 1 148s 148s else: 148s n = int( s[0]) 148s 148s SymKey = n 148s 148s 148s return SymKey 148s 148s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 148s def SymLat (s,ciffile): 148s if s[0]==' ': 148s v = StarList([5,5,5]) 148s 148s else: 148s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 148s 148s SymLat = numpy.subtract(v,5) 148s 148s 148s return SymLat 148s 148s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 148s def Closest (v,w,ciffile): 148s d = numpy.subtract(v,w) 148s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 148s 148s Closest = list( [drel_runtime.drel_add(v,t),t]) 148s 148s 148s return Closest 148s 148s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 148s def AtomType (s,ciffile): 148s m = len( s) 148s n = 1 148s 148s if m>1 and s[1] not in '0123456789': 148s n = 2 148s 148s 148s if m>2 and s[2] in '+-': 148s n = 3 148s 148s 148s if m>3 and s[3] in '+-': 148s n = 4 148s 148s 148s AtomType = s[0:n] 148s 148s 148s return AtomType 148s 148s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 148s def SeitzFromJones (j,ciffile): 148s joneschrs = "123456xyz/,+- " 148s 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') 148s 148s axis = 0 148s 148s sign = 1 148s 148s inum = 0 148s 148s for i in range(0,numpy.subtract(len( j),1)+1,1): 148s c = j[i] 148s if c not in joneschrs: 148s print( 'illegal char in symmetry xyz') 148s 148s 148s if c==' ': 148s continue 148s 148s 148s if c==',': 148s axis = drel_runtime.aug_add(axis,1) 148s inum = 0 148s 148s sign = 1 148s 148s 148s elif c=='+': 148s sign = drel_runtime.drel_dot(+1,1) 148s 148s elif c=='-': 148s sign = drel_runtime.drel_dot(-1,1) 148s 148s elif c=='x': 148s s[axis,0] = sign 148s 148s elif c=='y': 148s s[axis,1] = sign 148s 148s elif c=='z': 148s s[axis,2] = sign 148s 148s else: 148s if inum==0: 148s m = int( c) 148s 148s if inum==1 and c!='/': 148s print( 'illegal num in symmetry xyz') 148s 148s 148s if inum==2: 148s n = int( c) 148s if n==5: 148s print( 'illegal translation in symmetry xyz') 148s 148s 148s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 148s 148s sign = 1 148s 148s 148s 148s inum = drel_runtime.aug_add(inum,1) 148s 148s 148s 148s 148s 148s SeitzFromJones = s 148s 148s 148s return SeitzFromJones 148s 148s Set sub_subject to space_group_symop 148s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 148s def SymEquiv (c,x,ciffile): 148s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 148s 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)) 148s 148s 148s return SymEquiv 149s 149s CIF_CORE3.0.06 is a DDLm dictionary 149s Import mode All applied to following frames 149s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 149s COM_VAL1.4.05 is a DDLm dictionary 149s Import mode All applied to following frames 149s [] 149s Loopable cats:[] 149s Expansion list:{} 149s Expansion cat/obj values: {} 149s Keys for categories{} 149s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 149s TEMPL_ATTR1.4.08 is a DDLm dictionary 149s Import mode All applied to following frames 149s [] 149s Loopable cats:[] 149s Expansion list:{} 149s Expansion cat/obj values: {} 149s Keys for categories{} 149s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 149s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 149s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 149s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 149s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 149s Doing full dictionary initialisation 149s Target id: _geom_angle.value 149s Found explicit loop category alias: a for geom_angle 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_site 149s Target id: _refine_diff.density_min 149s Target id: _refln.a_meas 149s Target id: geom_angle 149s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 149s dmin = ciffile['_geom.bond_distance_min'] 149s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 149s print('names in cat = %s' % repr(__pyallitems)) 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('names in cat -> %s' % repr(__pycitems)) 149s if len(__pycitems)==0: 149s __pydummy = ciffile['_model_site.label'] 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('After category creation, names in cat ->' + repr(__pycitems)) 149s 149s __loop_range1 = range(len(ciffile[__pycitems[0]])) 149s for i in __loop_range1: 149s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 149s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 149s print('names in cat = %s' % repr(__pyallitems)) 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('names in cat -> %s' % repr(__pycitems)) 149s if len(__pycitems)==0: 149s __pydummy = ciffile['_model_site.label'] 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('After category creation, names in cat ->' + repr(__pycitems)) 149s 149s __loop_range2 = range(len(ciffile[__pycitems[0]])) 149s for j in __loop_range2: 149s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 149s continue 149s 149s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 149s 149s d1 = numpy.linalg.norm( v1) 149s 149s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 149s continue 149s 149s 149s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 149s 149s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 149s print('names in cat = %s' % repr(__pyallitems)) 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('names in cat -> %s' % repr(__pycitems)) 149s if len(__pycitems)==0: 149s __pydummy = ciffile['_model_site.label'] 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('After category creation, names in cat ->' + repr(__pycitems)) 149s 149s __loop_range3 = range(len(ciffile[__pycitems[0]])) 149s __loop_range3 = [a for a in __loop_range3 if a > j] 149s for k in __loop_range3: 149s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 149s continue 149s 149s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 149s 149s d2 = numpy.linalg.norm( v2) 149s 149s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 149s continue 149s 149s 149s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 149s 149s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 149s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 149s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 149s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 149s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 149s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 149s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 149s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 149s 149s 149s 149s 149s 149s 149s 149s 149s Target id: _atom_type_scat.dispersion 149s Found explicit loop category alias: s for atom_type_scat 149s Target id: _cell.convert_uij_to_betaij 149s Found explicit loop category alias: c for cell 149s Target id: _space_group_symop.r 149s Target id: _atom_sites_cartn_transform.mat_23 149s Target id: _atom_sites_cartn_transform.mat_31 149s Target id: _refln.b_meas 149s Target id: _atom_type_scat.cromer_mann_coeffs 149s Found explicit loop category alias: t for atom_type_scat 149s Target id: geom_contact 149s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 149s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 149s print('names in cat = %s' % repr(__pyallitems)) 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('names in cat -> %s' % repr(__pycitems)) 149s if len(__pycitems)==0: 149s __pydummy = ciffile['_model_site.label'] 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('After category creation, names in cat ->' + repr(__pycitems)) 149s 149s __loop_range1 = range(len(ciffile[__pycitems[0]])) 149s for __pi1 in __loop_range1: 149s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 149s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 149s 149s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 149s print('names in cat = %s' % repr(__pyallitems)) 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('names in cat -> %s' % repr(__pycitems)) 149s if len(__pycitems)==0: 149s __pydummy = ciffile['_model_site.label'] 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('After category creation, names in cat ->' + repr(__pycitems)) 149s 149s __loop_range2 = range(len(ciffile[__pycitems[0]])) 149s for __pi2 in __loop_range2: 149s if ciffile["_model_site.symop"][__pi2]!='1_555': 149s continue 149s 149s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 149s 149s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 149s 149s label = ciffile["_model_site.label"][__pi2] 149s 149s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 149s print('names in cat = %s' % repr(__pyallitems)) 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('names in cat -> %s' % repr(__pycitems)) 149s if len(__pycitems)==0: 149s __pydummy = ciffile['_space_group_symop.id'] 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('After category creation, names in cat ->' + repr(__pycitems)) 149s 149s __loop_range3 = range(len(ciffile[__pycitems[0]])) 149s for ns in __loop_range3: 149s 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]) 149s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 149s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 149s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 149s tran = list( StarList([i,j,k])) 149s bxyz = drel_runtime.drel_add(axyz,tran) 149s 149s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 149s 149s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 149s 149s if dradc: 149s continue 149s 149s 149s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 149s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 149s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 149s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 149s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 149s 149s 149s 149s 149s 149s 149s 149s 149s 149s 149s 149s 149s Target id: _refln.f_meas 149s Target id: _atom_type_scat.hi_ang_fox_coeffs 149s Found explicit loop category alias: t for atom_type_scat 149s Target id: _geom_hbond.distance_ha 149s Found explicit loop category alias: g for geom_hbond 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_site 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_site 149s Target id: _model_site.radius_contact 149s Found explicit loop category alias: m for model_site 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_type 149s Target id: _refln.hkl 149s Found explicit loop category alias: r for refln 149s Target id: _refln.form_factor_table 149s Found explicit loop category alias: r for refln 149s Target id: _atom_sites_fract_transform.vector 149s Found explicit loop category alias: t for atom_sites_fract_transform 149s Target id: _refln.f_complex 149s Found explicit loop category alias: r for refln 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_type_scat 149s Target id: _refln.a_calc 149s Target id: _refine_ls.f_calc_precision 149s Target id: _refln.f_calc 149s Target id: _cell_measurement_refln.hkl 149s Found explicit loop category alias: c for cell_measurement_refln 149s Target id: _cell.reciprocal_orthogonal_matrix 149s Target id: _cell.vector_b 149s Target id: _diffrn_standard_refln.hkl 149s Found explicit loop category alias: d for diffrn_standard_refln 149s Target id: _diffrn_refln.hkl 149s Found explicit loop category alias: a for diffrn_refln 149s Target id: _atom_sites_cartn_transform.vector 149s Target id: _atom_site.type_symbol 149s Target id: _cell.reciprocal_angle_alpha 149s Found explicit loop category alias: c for cell 149s Target id: _model_site.adp_matrix_beta 149s Found explicit loop category alias: m for model_site 149s Set sub_subject to atom_site 149s Set sub_subject to space_group_symop 149s Target id: _cell.convert_uiso_to_uij 149s Found explicit loop category alias: c for cell 149s Target id: _atom_sites_cartn_transform.mat_32 149s Target id: _atom_site_aniso.matrix_b 149s Found explicit loop category alias: a for atom_site_aniso 149s Target id: geom_bond 149s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 149s dmin = ciffile['_geom.bond_distance_min'] 149s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 149s print('names in cat = %s' % repr(__pyallitems)) 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('names in cat -> %s' % repr(__pycitems)) 149s if len(__pycitems)==0: 149s __pydummy = ciffile['_model_site.label'] 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('After category creation, names in cat ->' + repr(__pycitems)) 149s 149s __loop_range1 = range(len(ciffile[__pycitems[0]])) 149s for i in __loop_range1: 149s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 149s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 149s print('names in cat = %s' % repr(__pyallitems)) 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('names in cat -> %s' % repr(__pycitems)) 149s if len(__pycitems)==0: 149s __pydummy = ciffile['_model_site.label'] 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('After category creation, names in cat ->' + repr(__pycitems)) 149s 149s __loop_range2 = range(len(ciffile[__pycitems[0]])) 149s for j in __loop_range2: 149s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 149s continue 149s 149s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 149s 149s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 149s continue 149s 149s 149s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 149s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 149s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 149s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 149s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 149s 149s 149s 149s 149s 149s 149s Target id: _cell.reciprocal_length_c 149s Target id: _model_site.cartn_xyz 149s Found explicit loop category alias: m for model_site 149s Target id: _atom_type.key 149s Target id: _atom_site.fract_xyz 149s Found explicit loop category alias: a for atom_site 149s Target id: _cell.reciprocal_length_a 149s Target id: _geom_contact.distance 149s Found explicit loop category alias: c for geom_contact 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_site 149s Target id: _atom_sites_cartn_transform.mat_12 149s Target id: _display_colour.rgb 149s Found explicit loop category alias: c for display_colour 149s Target id: _space_group_symop.seitz_matrix 149s Target id: _exptl_crystal.density_diffrn 149s Target id: atom_type 149s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 149s typelist = list() 149s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 149s print('names in cat = %s' % repr(__pyallitems)) 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('names in cat -> %s' % repr(__pycitems)) 149s if len(__pycitems)==0: 149s __pydummy = ciffile['_atom_site.label'] 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('After category creation, names in cat ->' + repr(__pycitems)) 149s 149s __loop_range1 = range(len(ciffile[__pycitems[0]])) 149s for __pi1 in __loop_range1: 149s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 149s if type not in typelist: 149s typelist = drel_runtime.aug_append(typelist,type) 149s 149s 149s 149s for type in copy(typelist): 149s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 149s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 149s 149s 149s 149s Target id: _diffrn_reflns.limit_max 149s Found explicit loop category alias: t for diffrn_reflns 149s Target id: _cell.metric_tensor 149s Found explicit loop category alias: c for cell 149s Target id: _atom_type_scat.dispersion_imag 149s Found explicit loop category alias: q for atom_type_scat 149s Target id: _diffrn_reflns_transf_matrix.tij 149s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 149s Target id: _model_site.fract_xyz 149s Found explicit loop category alias: m for model_site 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_site 149s Target id: _model_site.adp_eigen_system 149s Target id: _atom_type_scat.dispersion_real 149s Found explicit loop category alias: q for atom_type_scat 149s Target id: _atom_type.radius_contact 149s Target id: _atom_sites_cartn_transform.matrix 149s Target id: _cell.vector_c 149s Target id: _refln.phase_calc 149s Target id: _geom_hbond.angle_dha 149s Found explicit loop category alias: a for geom_hbond 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_site 149s Target id: geom_torsion 149s Syntax error at position 1410, line 113475 token =, value = 149s Surrounding text: .atom_site_label_1 = m1.label 149s .atom_site_label_2 *= m2.label 149s .atom_site_label_3 = m3.label 149s 149s Syntax error in method for geom_torsion; leaving as is 149s ("", 'SyntaxError()') 149s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 149s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 149s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 149s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 149s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 149s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 149s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 149s tok = call_errorfunc(self.errorfunc, errtoken, self) 149s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 149s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 149s r = errorfunc(token) 149s ^^^^^^^^^^^^^^^^ 149s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 149s raise SyntaxError 149s None 149s Target id: _cell.reciprocal_vector_a 149s Found explicit loop category alias: c for cell 149s Target id: _refine_diff.density_rms 149s Target id: _refln.f_squared_meas 149s Target id: _space_group_symop.rt 149s Target id: _cell.reciprocal_metric_tensor 149s Found explicit loop category alias: c for cell 149s Target id: _atom_site.site_symmetry_multiplicity 149s Found explicit loop category alias: a for atom_site 149s Target id: _atom_site.cartn_xyz 149s Found explicit loop category alias: a for atom_site 149s Target id: _atom_site.tensor_beta 149s Found explicit loop category alias: a for atom_site 149s Target id: _diffrn_orient_matrix.ubij 149s Found explicit loop category alias: o for diffrn_orient_matrix 149s Target id: _space_group.crystal_system 149s Target id: _cell.reciprocal_vector_c 149s Found explicit loop category alias: c for cell 149s Target id: _space_group_symop.t 149s Target id: _refln.f_squared_meas_su 149s Target id: _atom_sites_cartn_transform.mat_11 149s Target id: _atom_sites_cartn_transform.mat_21 149s Target id: _refine_ls.r_factor_all 149s Target id: _reflns.limit_min 149s Found explicit loop category alias: t for reflns 149s Target id: _refine_diff.density_max 149s Target id: _atom_sites_cartn_transform.mat_33 149s Target id: _diffrn_reflns.limit_min 149s Found explicit loop category alias: t for diffrn_reflns 149s Target id: _atom_sites_cartn_transform.mat_13 149s Target id: _space_group.multiplicity 149s Target id: _model_site.radius_bond 149s Found explicit loop category alias: m for model_site 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_type 149s Target id: _cell.atomic_mass 149s Target id: _refln.sin_theta_over_lambda 149s Found explicit loop category alias: r for refln 149s Target id: _atom_site_aniso.matrix_u 149s Found explicit loop category alias: a for atom_site_aniso 149s Target id: _refln.f_squared_calc 149s Target id: _diffrn_orient_refln.hkl 149s Found explicit loop category alias: a for diffrn_orient_refln 149s Target id: _atom_site_aniso.type_symbol 149s Target id: _cell.reciprocal_length_b 149s Target id: _atom_sites_fract_transform.matrix 149s Found explicit loop category alias: a for atom_sites_fract_transform 149s Target id: _geom_hbond.distance_da 149s Found explicit loop category alias: g for geom_hbond 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_site 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_site 149s Target id: _atom_sites_cartn_transform.mat_22 149s Target id: _exptl_crystal_face.hkl 149s Found explicit loop category alias: f for exptl_crystal_face 149s Target id: _cell.reciprocal_vector_b 149s Found explicit loop category alias: c for cell 149s Target id: _refln.d_spacing 149s Target id: model_site 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_type 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_type 149s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 149s atomlist = list() 149s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 149s print('names in cat = %s' % repr(__pyallitems)) 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('names in cat -> %s' % repr(__pycitems)) 149s if len(__pycitems)==0: 149s __pydummy = ciffile['_atom_site.label'] 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('After category creation, names in cat ->' + repr(__pycitems)) 149s 149s __loop_range1 = range(len(ciffile[__pycitems[0]])) 149s for __pi1 in __loop_range1: 149s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 149s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 149s 149s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 149s 149s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 149s 149s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 149s 149s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 149s 149s 149s molelist = list() 149s dmin = ciffile['_geom.bond_distance_min'] 149s m = 0 149s n = 0 149s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 149s if m1!=0: 149s continue 149s 149s m = drel_runtime.aug_add(m,1) 149s 149s n = drel_runtime.aug_add(n,1) 149s 149s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 149s 149s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 149s 149s while True: 149s connect = "no" 149s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 149s if m2!=m: 149s continue 149s 149s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 149s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 149s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 149s print('names in cat = %s' % repr(__pyallitems)) 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('names in cat -> %s' % repr(__pycitems)) 149s if len(__pycitems)==0: 149s __pydummy = ciffile['_space_group_symop.id'] 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('After category creation, names in cat ->' + repr(__pycitems)) 149s 149s __loop_range2 = range(len(ciffile[__pycitems[0]])) 149s for ns in __loop_range2: 149s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 149s bxyz,tran = Closest( axyz,a2,ciffile) 149s 149s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 149s 149s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 149s 149s 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 }"] 150s 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 }'] 150s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 150s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 150s def Symop (n,t,ciffile): 150s d = drel_runtime.drel_add(t,5) 150s 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])) 150s 150s 150s return Symop 150s 150s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 150s def SymKey (s,ciffile): 150s if s=='.': 150s n = 1 150s 150s else: 150s n = int( s[0]) 150s 150s SymKey = n 150s 150s 150s return SymKey 150s 150s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 150s def SymLat (s,ciffile): 150s if s[0]==' ': 150s v = StarList([5,5,5]) 150s 150s else: 150s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 150s 150s SymLat = numpy.subtract(v,5) 150s 150s 150s return SymLat 150s 150s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 150s def Closest (v,w,ciffile): 150s d = numpy.subtract(v,w) 150s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 150s 150s Closest = list( [drel_runtime.drel_add(v,t),t]) 150s 150s 150s return Closest 150s 150s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 150s def AtomType (s,ciffile): 150s m = len( s) 150s n = 1 150s 150s if m>1 and s[1] not in '0123456789': 150s n = 2 150s 150s 150s if m>2 and s[2] in '+-': 150s n = 3 150s 150s 150s if m>3 and s[3] in '+-': 150s n = 4 150s 150s 150s AtomType = s[0:n] 150s 150s 150s return AtomType 150s 150s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 150s def SeitzFromJones (j,ciffile): 150s joneschrs = "123456xyz/,+- " 150s 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') 150s 150s axis = 0 150s 150s sign = 1 150s 150s inum = 0 150s 150s for i in range(0,numpy.subtract(len( j),1)+1,1): 150s c = j[i] 150s if c not in joneschrs: 150s print( 'illegal char in symmetry xyz') 150s 150s 150s if c==' ': 150s continue 150s 150s 150s if c==',': 150s axis = drel_runtime.aug_add(axis,1) 150s inum = 0 150s 150s sign = 1 150s 150s 150s elif c=='+': 150s sign = drel_runtime.drel_dot(+1,1) 150s 150s elif c=='-': 150s sign = drel_runtime.drel_dot(-1,1) 150s 150s elif c=='x': 150s s[axis,0] = sign 150s 150s elif c=='y': 150s s[axis,1] = sign 150s 150s elif c=='z': 150s s[axis,2] = sign 150s 150s else: 150s if inum==0: 150s m = int( c) 150s 150s if inum==1 and c!='/': 150s print( 'illegal num in symmetry xyz') 150s 150s 150s if inum==2: 150s n = int( c) 150s if n==5: 150s print( 'illegal translation in symmetry xyz') 150s 150s 150s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 150s 150s sign = 1 150s 150s 150s 150s inum = drel_runtime.aug_add(inum,1) 150s 150s 150s 150s 150s 150s SeitzFromJones = s 150s 150s 150s return SeitzFromJones 150s 150s Set sub_subject to space_group_symop 150s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 150s def SymEquiv (c,x,ciffile): 150s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 150s 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)) 150s 150s 150s return SymEquiv 150s 150s CIF_CORE3.0.06 is a DDLm dictionary 150s Import mode All applied to following frames 150s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 150s COM_VAL1.4.05 is a DDLm dictionary 150s Import mode All applied to following frames 150s [] 150s Loopable cats:[] 150s Expansion list:{} 150s Expansion cat/obj values: {} 150s Keys for categories{} 150s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 150s TEMPL_ATTR1.4.08 is a DDLm dictionary 150s Import mode All applied to following frames 150s [] 150s Loopable cats:[] 150s Expansion list:{} 150s Expansion cat/obj values: {} 150s Keys for categories{} 150s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 150s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 150s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 150s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 150s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 150s Doing full dictionary initialisation 150s Target id: _geom_angle.value 150s Found explicit loop category alias: a for geom_angle 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _refine_diff.density_min 150s Target id: _refln.a_meas 150s Target id: geom_angle 150s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 150s dmin = ciffile['_geom.bond_distance_min'] 150s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range1 = range(len(ciffile[__pycitems[0]])) 150s for i in __loop_range1: 150s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 150s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range2 = range(len(ciffile[__pycitems[0]])) 150s for j in __loop_range2: 150s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 150s continue 150s 150s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 150s 150s d1 = numpy.linalg.norm( v1) 150s 150s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 150s continue 150s 150s 150s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 150s 150s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range3 = range(len(ciffile[__pycitems[0]])) 150s __loop_range3 = [a for a in __loop_range3 if a > j] 150s for k in __loop_range3: 150s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 150s continue 150s 150s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 150s 150s d2 = numpy.linalg.norm( v2) 150s 150s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 150s continue 150s 150s 150s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 150s 150s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 150s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 150s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 150s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 150s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 150s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 150s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 150s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 150s 150s 150s 150s 150s 150s 150s 150s 150s Target id: _atom_type_scat.dispersion 150s Found explicit loop category alias: s for atom_type_scat 150s Target id: _cell.convert_uij_to_betaij 150s Found explicit loop category alias: c for cell 150s Target id: _space_group_symop.r 150s Target id: _atom_sites_cartn_transform.mat_23 150s Target id: _atom_sites_cartn_transform.mat_31 150s Target id: _refln.b_meas 150s Target id: _atom_type_scat.cromer_mann_coeffs 150s Found explicit loop category alias: t for atom_type_scat 150s Target id: geom_contact 150s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 150s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range1 = range(len(ciffile[__pycitems[0]])) 150s for __pi1 in __loop_range1: 150s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 150s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 150s 150s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range2 = range(len(ciffile[__pycitems[0]])) 150s for __pi2 in __loop_range2: 150s if ciffile["_model_site.symop"][__pi2]!='1_555': 150s continue 150s 150s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 150s 150s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 150s 150s label = ciffile["_model_site.label"][__pi2] 150s 150s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_space_group_symop.id'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range3 = range(len(ciffile[__pycitems[0]])) 150s for ns in __loop_range3: 150s 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]) 150s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 150s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 150s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 150s tran = list( StarList([i,j,k])) 150s bxyz = drel_runtime.drel_add(axyz,tran) 150s 150s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 150s 150s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 150s 150s if dradc: 150s continue 150s 150s 150s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 150s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 150s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 150s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 150s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 150s 150s 150s 150s 150s 150s 150s 150s 150s 150s 150s 150s 150s Target id: _refln.f_meas 150s Target id: _atom_type_scat.hi_ang_fox_coeffs 150s Found explicit loop category alias: t for atom_type_scat 150s Target id: _geom_hbond.distance_ha 150s Found explicit loop category alias: g for geom_hbond 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _model_site.radius_contact 150s Found explicit loop category alias: m for model_site 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_type 150s Target id: _refln.hkl 150s Found explicit loop category alias: r for refln 150s Target id: _refln.form_factor_table 150s Found explicit loop category alias: r for refln 150s Target id: _atom_sites_fract_transform.vector 150s Found explicit loop category alias: t for atom_sites_fract_transform 150s Target id: _refln.f_complex 150s Found explicit loop category alias: r for refln 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_type_scat 150s Target id: _refln.a_calc 150s Target id: _refine_ls.f_calc_precision 150s Target id: _refln.f_calc 150s Target id: _cell_measurement_refln.hkl 150s Found explicit loop category alias: c for cell_measurement_refln 150s Target id: _cell.reciprocal_orthogonal_matrix 150s Target id: _cell.vector_b 150s Target id: _diffrn_standard_refln.hkl 150s Found explicit loop category alias: d for diffrn_standard_refln 150s Target id: _diffrn_refln.hkl 150s Found explicit loop category alias: a for diffrn_refln 150s Target id: _atom_sites_cartn_transform.vector 150s Target id: _atom_site.type_symbol 150s Target id: _cell.reciprocal_angle_alpha 150s Found explicit loop category alias: c for cell 150s Target id: _model_site.adp_matrix_beta 150s Found explicit loop category alias: m for model_site 150s Set sub_subject to atom_site 150s Set sub_subject to space_group_symop 150s Target id: _cell.convert_uiso_to_uij 150s Found explicit loop category alias: c for cell 150s Target id: _atom_sites_cartn_transform.mat_32 150s Target id: _atom_site_aniso.matrix_b 150s Found explicit loop category alias: a for atom_site_aniso 150s Target id: geom_bond 150s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 150s dmin = ciffile['_geom.bond_distance_min'] 150s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range1 = range(len(ciffile[__pycitems[0]])) 150s for i in __loop_range1: 150s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 150s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range2 = range(len(ciffile[__pycitems[0]])) 150s for j in __loop_range2: 150s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 150s continue 150s 150s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 150s 150s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 150s continue 150s 150s 150s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 150s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 150s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 150s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 150s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 150s 150s 151s 151s 151s 151s 151s Target id: _cell.reciprocal_length_c 151s Target id: _model_site.cartn_xyz 151s Found explicit loop category alias: m for model_site 151s Target id: _atom_type.key 151s Target id: _atom_site.fract_xyz 151s Found explicit loop category alias: a for atom_site 151s Target id: _cell.reciprocal_length_a 151s Target id: _geom_contact.distance 151s Found explicit loop category alias: c for geom_contact 151s Found category used as item tag: subscribing 151s Set sub_subject to atom_site 151s Target id: _atom_sites_cartn_transform.mat_12 151s Target id: _display_colour.rgb 151s Found explicit loop category alias: c for display_colour 151s Target id: _space_group_symop.seitz_matrix 151s Target id: _exptl_crystal.density_diffrn 151s Target id: atom_type 151s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 151s typelist = list() 151s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 151s print('names in cat = %s' % repr(__pyallitems)) 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('names in cat -> %s' % repr(__pycitems)) 151s if len(__pycitems)==0: 151s __pydummy = ciffile['_atom_site.label'] 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('After category creation, names in cat ->' + repr(__pycitems)) 151s 151s __loop_range1 = range(len(ciffile[__pycitems[0]])) 151s for __pi1 in __loop_range1: 151s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 151s if type not in typelist: 151s typelist = drel_runtime.aug_append(typelist,type) 151s 151s 151s 151s for type in copy(typelist): 151s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 151s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 151s 151s 151s 151s Target id: _diffrn_reflns.limit_max 151s Found explicit loop category alias: t for diffrn_reflns 151s Target id: _cell.metric_tensor 151s Found explicit loop category alias: c for cell 151s Target id: _atom_type_scat.dispersion_imag 151s Found explicit loop category alias: q for atom_type_scat 151s Target id: _diffrn_reflns_transf_matrix.tij 151s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 151s Target id: _model_site.fract_xyz 151s Found explicit loop category alias: m for model_site 151s Found category used as item tag: subscribing 151s Set sub_subject to atom_site 151s Target id: _model_site.adp_eigen_system 151s Target id: _atom_type_scat.dispersion_real 151s Found explicit loop category alias: q for atom_type_scat 151s Target id: _atom_type.radius_contact 151s Target id: _atom_sites_cartn_transform.matrix 151s Target id: _cell.vector_c 151s Target id: _refln.phase_calc 151s Target id: _geom_hbond.angle_dha 151s Found explicit loop category alias: a for geom_hbond 151s Found category used as item tag: subscribing 151s Set sub_subject to atom_site 151s Target id: geom_torsion 151s Syntax error at position 1410, line 119529 token =, value = 151s Surrounding text: .atom_site_label_1 = m1.label 151s .atom_site_label_2 *= m2.label 151s .atom_site_label_3 = m3.label 151s 151s Syntax error in method for geom_torsion; leaving as is 151s ("", 'SyntaxError()') 151s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 151s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 151s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 151s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 151s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 151s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 151s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 151s tok = call_errorfunc(self.errorfunc, errtoken, self) 151s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 151s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 151s r = errorfunc(token) 151s ^^^^^^^^^^^^^^^^ 151s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 151s raise SyntaxError 151s None 151s Target id: _cell.reciprocal_vector_a 151s Found explicit loop category alias: c for cell 151s Target id: _refine_diff.density_rms 151s Target id: _refln.f_squared_meas 151s Target id: _space_group_symop.rt 151s Target id: _cell.reciprocal_metric_tensor 151s Found explicit loop category alias: c for cell 151s Target id: _atom_site.site_symmetry_multiplicity 151s Found explicit loop category alias: a for atom_site 151s Target id: _atom_site.cartn_xyz 151s Found explicit loop category alias: a for atom_site 151s Target id: _atom_site.tensor_beta 151s Found explicit loop category alias: a for atom_site 151s Target id: _diffrn_orient_matrix.ubij 151s Found explicit loop category alias: o for diffrn_orient_matrix 151s Target id: _space_group.crystal_system 151s Target id: _cell.reciprocal_vector_c 151s Found explicit loop category alias: c for cell 151s Target id: _space_group_symop.t 151s Target id: _refln.f_squared_meas_su 151s Target id: _atom_sites_cartn_transform.mat_11 151s Target id: _atom_sites_cartn_transform.mat_21 151s Target id: _refine_ls.r_factor_all 151s Target id: _reflns.limit_min 151s Found explicit loop category alias: t for reflns 151s Target id: _refine_diff.density_max 151s Target id: _atom_sites_cartn_transform.mat_33 151s Target id: _diffrn_reflns.limit_min 151s Found explicit loop category alias: t for diffrn_reflns 151s Target id: _atom_sites_cartn_transform.mat_13 151s Target id: _space_group.multiplicity 151s Target id: _model_site.radius_bond 151s Found explicit loop category alias: m for model_site 151s Found category used as item tag: subscribing 151s Set sub_subject to atom_type 151s Target id: _cell.atomic_mass 151s Target id: _refln.sin_theta_over_lambda 151s Found explicit loop category alias: r for refln 151s Target id: _atom_site_aniso.matrix_u 151s Found explicit loop category alias: a for atom_site_aniso 151s Target id: _refln.f_squared_calc 151s Target id: _diffrn_orient_refln.hkl 151s Found explicit loop category alias: a for diffrn_orient_refln 151s Target id: _atom_site_aniso.type_symbol 151s Target id: _cell.reciprocal_length_b 151s Target id: _atom_sites_fract_transform.matrix 151s Found explicit loop category alias: a for atom_sites_fract_transform 151s Target id: _geom_hbond.distance_da 151s Found explicit loop category alias: g for geom_hbond 151s Found category used as item tag: subscribing 151s Set sub_subject to atom_site 151s Found category used as item tag: subscribing 151s Set sub_subject to atom_site 151s Target id: _atom_sites_cartn_transform.mat_22 151s Target id: _exptl_crystal_face.hkl 151s Found explicit loop category alias: f for exptl_crystal_face 151s Target id: _cell.reciprocal_vector_b 151s Found explicit loop category alias: c for cell 151s Target id: _refln.d_spacing 151s Target id: model_site 151s Found category used as item tag: subscribing 151s Set sub_subject to atom_type 151s Found category used as item tag: subscribing 151s Set sub_subject to atom_type 151s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 151s atomlist = list() 151s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 151s print('names in cat = %s' % repr(__pyallitems)) 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('names in cat -> %s' % repr(__pycitems)) 151s if len(__pycitems)==0: 151s __pydummy = ciffile['_atom_site.label'] 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('After category creation, names in cat ->' + repr(__pycitems)) 151s 151s __loop_range1 = range(len(ciffile[__pycitems[0]])) 151s for __pi1 in __loop_range1: 151s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 151s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 151s 151s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 151s 151s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 151s 151s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 151s 151s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 151s 151s 151s molelist = list() 151s dmin = ciffile['_geom.bond_distance_min'] 151s m = 0 151s n = 0 151s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 151s if m1!=0: 151s continue 151s 151s m = drel_runtime.aug_add(m,1) 151s 151s n = drel_runtime.aug_add(n,1) 151s 151s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 151s 151s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 151s 151s while True: 151s connect = "no" 151s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 151s if m2!=m: 151s continue 151s 151s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 151s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 151s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 151s print('names in cat = %s' % repr(__pyallitems)) 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('names in cat -> %s' % repr(__pycitems)) 151s if len(__pycitems)==0: 151s __pydummy = ciffile['_space_group_symop.id'] 151s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 151s print('After category creation, names in cat ->' + repr(__pycitems)) 151s 151s __loop_range2 = range(len(ciffile[__pycitems[0]])) 151s for ns in __loop_range2: 151s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 151s bxyz,tran = Closest( axyz,a2,ciffile) 151s 151s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 151s 151s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 151s 151s 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 }"] 151s 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 }'] 151s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 151s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 151s def Symop (n,t,ciffile): 151s d = drel_runtime.drel_add(t,5) 151s 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])) 151s 151s 151s return Symop 151s 151s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 151s def SymKey (s,ciffile): 151s if s=='.': 151s n = 1 151s 151s else: 151s n = int( s[0]) 151s 151s SymKey = n 151s 151s 151s return SymKey 151s 151s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 151s def SymLat (s,ciffile): 151s if s[0]==' ': 151s v = StarList([5,5,5]) 151s 151s else: 151s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 151s 151s SymLat = numpy.subtract(v,5) 151s 151s 151s return SymLat 151s 151s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 151s def Closest (v,w,ciffile): 151s d = numpy.subtract(v,w) 151s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 151s 151s Closest = list( [drel_runtime.drel_add(v,t),t]) 151s 151s 151s return Closest 151s 151s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 151s def AtomType (s,ciffile): 151s m = len( s) 151s n = 1 151s 151s if m>1 and s[1] not in '0123456789': 151s n = 2 151s 151s 151s if m>2 and s[2] in '+-': 151s n = 3 151s 151s 151s if m>3 and s[3] in '+-': 151s n = 4 151s 151s 151s AtomType = s[0:n] 151s 151s 151s return AtomType 151s 151s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 151s def SeitzFromJones (j,ciffile): 151s joneschrs = "123456xyz/,+- " 151s 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') 151s 151s axis = 0 151s 151s sign = 1 151s 151s inum = 0 151s 151s for i in range(0,numpy.subtract(len( j),1)+1,1): 151s c = j[i] 151s if c not in joneschrs: 151s print( 'illegal char in symmetry xyz') 151s 151s 151s if c==' ': 151s continue 151s 151s 151s if c==',': 151s axis = drel_runtime.aug_add(axis,1) 151s inum = 0 151s 151s sign = 1 151s 151s 151s elif c=='+': 151s sign = drel_runtime.drel_dot(+1,1) 151s 151s elif c=='-': 151s sign = drel_runtime.drel_dot(-1,1) 151s 151s elif c=='x': 151s s[axis,0] = sign 151s 151s elif c=='y': 151s s[axis,1] = sign 151s 151s elif c=='z': 151s s[axis,2] = sign 151s 151s else: 151s if inum==0: 151s m = int( c) 151s 151s if inum==1 and c!='/': 151s print( 'illegal num in symmetry xyz') 151s 151s 151s if inum==2: 151s n = int( c) 151s if n==5: 151s print( 'illegal translation in symmetry xyz') 151s 151s 151s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 151s 151s sign = 1 151s 151s 151s 151s inum = drel_runtime.aug_add(inum,1) 151s 151s 151s 151s 151s 151s SeitzFromJones = s 151s 151s 151s return SeitzFromJones 151s 151s Set sub_subject to space_group_symop 151s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 151s def SymEquiv (c,x,ciffile): 151s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 151s 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)) 151s 151s 151s return SymEquiv 152s . 152s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 152s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 152s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 152s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 152s Keyed packet: ['O', '0', '15.999', '12'] 152s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 152s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 152s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 152s _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'] 152s Keyed packet: ['O', '.047', '.032', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 152s All recursive calls will set allow_defaults to False 152s Recursion watch: call stack: ['_atom_type.radius_bond'] 152s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 152s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 152s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 152s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell'] 152s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 152s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 152s Turning [0.74, 0.77, 0.37] into string 152s 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']} 152s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 152s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 152s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 152s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 152s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 152s Turning [0.74, 0.77, 0.37] into string 152s Compound keyed packet: ['O', '0', '15.999', '12', 0.74] 152s CIF_CORE3.0.06 is a DDLm dictionary 152s Import mode All applied to following frames 152s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 152s COM_VAL1.4.05 is a DDLm dictionary 152s Import mode All applied to following frames 152s [] 152s Loopable cats:[] 152s Expansion list:{} 152s Expansion cat/obj values: {} 152s Keys for categories{} 152s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 152s TEMPL_ATTR1.4.08 is a DDLm dictionary 152s Import mode All applied to following frames 152s [] 152s Loopable cats:[] 152s Expansion list:{} 152s Expansion cat/obj values: {} 152s Keys for categories{} 152s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 152s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 152s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 152s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 152s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 152s Doing full dictionary initialisation 152s Target id: _geom_angle.value 152s Found explicit loop category alias: a for geom_angle 152s Found category used as item tag: subscribing 152s Set sub_subject to atom_site 152s Target id: _refine_diff.density_min 152s Target id: _refln.a_meas 152s Target id: geom_angle 152s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 152s dmin = ciffile['_geom.bond_distance_min'] 152s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 152s print('names in cat = %s' % repr(__pyallitems)) 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('names in cat -> %s' % repr(__pycitems)) 152s if len(__pycitems)==0: 152s __pydummy = ciffile['_model_site.label'] 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('After category creation, names in cat ->' + repr(__pycitems)) 152s 152s __loop_range1 = range(len(ciffile[__pycitems[0]])) 152s for i in __loop_range1: 152s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 152s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 152s print('names in cat = %s' % repr(__pyallitems)) 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('names in cat -> %s' % repr(__pycitems)) 152s if len(__pycitems)==0: 152s __pydummy = ciffile['_model_site.label'] 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('After category creation, names in cat ->' + repr(__pycitems)) 152s 152s __loop_range2 = range(len(ciffile[__pycitems[0]])) 152s for j in __loop_range2: 152s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 152s continue 152s 152s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 152s 152s d1 = numpy.linalg.norm( v1) 152s 152s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 152s continue 152s 152s 152s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 152s 152s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 152s print('names in cat = %s' % repr(__pyallitems)) 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('names in cat -> %s' % repr(__pycitems)) 152s if len(__pycitems)==0: 152s __pydummy = ciffile['_model_site.label'] 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('After category creation, names in cat ->' + repr(__pycitems)) 152s 152s __loop_range3 = range(len(ciffile[__pycitems[0]])) 152s __loop_range3 = [a for a in __loop_range3 if a > j] 152s for k in __loop_range3: 152s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 152s continue 152s 152s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 152s 152s d2 = numpy.linalg.norm( v2) 152s 152s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 152s continue 152s 152s 152s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 152s 152s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 152s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 152s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 152s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 152s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 152s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 152s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 152s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 152s 152s 152s 152s 152s 152s 152s 152s 152s Target id: _atom_type_scat.dispersion 152s Found explicit loop category alias: s for atom_type_scat 152s Target id: _cell.convert_uij_to_betaij 152s Found explicit loop category alias: c for cell 152s Target id: _space_group_symop.r 152s Target id: _atom_sites_cartn_transform.mat_23 152s Target id: _atom_sites_cartn_transform.mat_31 152s Target id: _refln.b_meas 152s Target id: _atom_type_scat.cromer_mann_coeffs 152s Found explicit loop category alias: t for atom_type_scat 152s Target id: geom_contact 152s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 152s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 152s print('names in cat = %s' % repr(__pyallitems)) 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('names in cat -> %s' % repr(__pycitems)) 152s if len(__pycitems)==0: 152s __pydummy = ciffile['_model_site.label'] 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('After category creation, names in cat ->' + repr(__pycitems)) 152s 152s __loop_range1 = range(len(ciffile[__pycitems[0]])) 152s for __pi1 in __loop_range1: 152s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 152s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 152s 152s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 152s print('names in cat = %s' % repr(__pyallitems)) 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('names in cat -> %s' % repr(__pycitems)) 152s if len(__pycitems)==0: 152s __pydummy = ciffile['_model_site.label'] 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('After category creation, names in cat ->' + repr(__pycitems)) 152s 152s __loop_range2 = range(len(ciffile[__pycitems[0]])) 152s for __pi2 in __loop_range2: 152s if ciffile["_model_site.symop"][__pi2]!='1_555': 152s continue 152s 152s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 152s 152s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 152s 152s label = ciffile["_model_site.label"][__pi2] 152s 152s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 152s print('names in cat = %s' % repr(__pyallitems)) 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('names in cat -> %s' % repr(__pycitems)) 152s if len(__pycitems)==0: 152s __pydummy = ciffile['_space_group_symop.id'] 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('After category creation, names in cat ->' + repr(__pycitems)) 152s 152s __loop_range3 = range(len(ciffile[__pycitems[0]])) 152s for ns in __loop_range3: 152s 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]) 152s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 152s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 152s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 152s tran = list( StarList([i,j,k])) 152s bxyz = drel_runtime.drel_add(axyz,tran) 152s 152s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 152s 152s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 152s 152s if dradc: 152s continue 152s 152s 152s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 152s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 152s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 152s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 152s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 152s 152s 152s 152s 152s 152s 152s 152s 152s 152s 152s 153s 153s Target id: _refln.f_meas 153s Target id: _atom_type_scat.hi_ang_fox_coeffs 153s Found explicit loop category alias: t for atom_type_scat 153s Target id: _geom_hbond.distance_ha 153s Found explicit loop category alias: g for geom_hbond 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Target id: _model_site.radius_contact 153s Found explicit loop category alias: m for model_site 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_type 153s Target id: _refln.hkl 153s Found explicit loop category alias: r for refln 153s Target id: _refln.form_factor_table 153s Found explicit loop category alias: r for refln 153s Target id: _atom_sites_fract_transform.vector 153s Found explicit loop category alias: t for atom_sites_fract_transform 153s Target id: _refln.f_complex 153s Found explicit loop category alias: r for refln 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_type_scat 153s Target id: _refln.a_calc 153s Target id: _refine_ls.f_calc_precision 153s Target id: _refln.f_calc 153s Target id: _cell_measurement_refln.hkl 153s Found explicit loop category alias: c for cell_measurement_refln 153s Target id: _cell.reciprocal_orthogonal_matrix 153s Target id: _cell.vector_b 153s Target id: _diffrn_standard_refln.hkl 153s Found explicit loop category alias: d for diffrn_standard_refln 153s Target id: _diffrn_refln.hkl 153s Found explicit loop category alias: a for diffrn_refln 153s Target id: _atom_sites_cartn_transform.vector 153s Target id: _atom_site.type_symbol 153s Target id: _cell.reciprocal_angle_alpha 153s Found explicit loop category alias: c for cell 153s Target id: _model_site.adp_matrix_beta 153s Found explicit loop category alias: m for model_site 153s Set sub_subject to atom_site 153s Set sub_subject to space_group_symop 153s Target id: _cell.convert_uiso_to_uij 153s Found explicit loop category alias: c for cell 153s Target id: _atom_sites_cartn_transform.mat_32 153s Target id: _atom_site_aniso.matrix_b 153s Found explicit loop category alias: a for atom_site_aniso 153s Target id: geom_bond 153s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 153s dmin = ciffile['_geom.bond_distance_min'] 153s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_model_site.label'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range1 = range(len(ciffile[__pycitems[0]])) 153s for i in __loop_range1: 153s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 153s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_model_site.label'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range2 = range(len(ciffile[__pycitems[0]])) 153s for j in __loop_range2: 153s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 153s continue 153s 153s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 153s 153s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 153s continue 153s 153s 153s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 153s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 153s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 153s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 153s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 153s 153s 153s 153s 153s 153s 153s Target id: _cell.reciprocal_length_c 153s Target id: _model_site.cartn_xyz 153s Found explicit loop category alias: m for model_site 153s Target id: _atom_type.key 153s Target id: _atom_site.fract_xyz 153s Found explicit loop category alias: a for atom_site 153s Target id: _cell.reciprocal_length_a 153s Target id: _geom_contact.distance 153s Found explicit loop category alias: c for geom_contact 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Target id: _atom_sites_cartn_transform.mat_12 153s Target id: _display_colour.rgb 153s Found explicit loop category alias: c for display_colour 153s Target id: _space_group_symop.seitz_matrix 153s Target id: _exptl_crystal.density_diffrn 153s Target id: atom_type 153s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 153s typelist = list() 153s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_atom_site.label'] 153s __pycitems = [a for a in __p.yallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range1 = range(len(ciffile[__pycitems[0]])) 153s for __pi1 in __loop_range1: 153s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 153s if type not in typelist: 153s typelist = drel_runtime.aug_append(typelist,type) 153s 153s 153s 153s for type in copy(typelist): 153s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 153s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 153s 153s 153s 153s Target id: _diffrn_reflns.limit_max 153s Found explicit loop category alias: t for diffrn_reflns 153s Target id: _cell.metric_tensor 153s Found explicit loop category alias: c for cell 153s Target id: _atom_type_scat.dispersion_imag 153s Found explicit loop category alias: q for atom_type_scat 153s Target id: _diffrn_reflns_transf_matrix.tij 153s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 153s Target id: _model_site.fract_xyz 153s Found explicit loop category alias: m for model_site 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Target id: _model_site.adp_eigen_system 153s Target id: _atom_type_scat.dispersion_real 153s Found explicit loop category alias: q for atom_type_scat 153s Target id: _atom_type.radius_contact 153s Target id: _atom_sites_cartn_transform.matrix 153s Target id: _cell.vector_c 153s Target id: _refln.phase_calc 153s Target id: _geom_hbond.angle_dha 153s Found explicit loop category alias: a for geom_hbond 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Target id: geom_torsion 153s Syntax error at position 1410, line 125583 token =, value = 153s Surrounding text: .atom_site_label_1 = m1.label 153s .atom_site_label_2 *= m2.label 153s .atom_site_label_3 = m3.label 153s 153s Syntax error in method for geom_torsion; leaving as is 153s ("", 'SyntaxError()') 153s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 153s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 153s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 153s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 153s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 153s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 153s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 153s tok = call_errorfunc(self.errorfunc, errtoken, self) 153s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 153s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 153s r = errorfunc(token) 153s ^^^^^^^^^^^^^^^^ 153s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 153s raise SyntaxError 153s None 153s Target id: _cell.reciprocal_vector_a 153s Found explicit loop category alias: c for cell 153s Target id: _refine_diff.density_rms 153s Target id: _refln.f_squared_meas 153s Target id: _space_group_symop.rt 153s Target id: _cell.reciprocal_metric_tensor 153s Found explicit loop category alias: c for cell 153s Target id: _atom_site.site_symmetry_multiplicity 153s Found explicit loop category alias: a for atom_site 153s Target id: _atom_site.cartn_xyz 153s Found explicit loop category alias: a for atom_site 153s Target id: _atom_site.tensor_beta 153s Found explicit loop category alias: a for atom_site 153s Target id: _diffrn_orient_matrix.ubij 153s Found explicit loop category alias: o for diffrn_orient_matrix 153s Target id: _space_group.crystal_system 153s Target id: _cell.reciprocal_vector_c 153s Found explicit loop category alias: c for cell 153s Target id: _space_group_symop.t 153s Target id: _refln.f_squared_meas_su 153s Target id: _atom_sites_cartn_transform.mat_11 153s Target id: _atom_sites_cartn_transform.mat_21 153s Target id: _refine_ls.r_factor_all 153s Target id: _reflns.limit_min 153s Found explicit loop category alias: t for reflns 153s Target id: _refine_diff.density_max 153s Target id: _atom_sites_cartn_transform.mat_33 153s Target id: _diffrn_reflns.limit_min 153s Found explicit loop category alias: t for diffrn_reflns 153s Target id: _atom_sites_cartn_transform.mat_13 153s Target id: _space_group.multiplicity 153s Target id: _model_site.radius_bond 153s Found explicit loop category alias: m for model_site 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_type 153s Target id: _cell.atomic_mass 153s Target id: _refln.sin_theta_over_lambda 153s Found explicit loop category alias: r for refln 153s Target id: _atom_site_aniso.matrix_u 153s Found explicit loop category alias: a for atom_site_aniso 153s Target id: _refln.f_squared_calc 153s Target id: _diffrn_orient_refln.hkl 153s Found explicit loop category alias: a for diffrn_orient_refln 153s Target id: _atom_site_aniso.type_symbol 153s Target id: _cell.reciprocal_length_b 153s Target id: _atom_sites_fract_transform.matrix 153s Found explicit loop category alias: a for atom_sites_fract_transform 153s Target id: _geom_hbond.distance_da 153s Found explicit loop category alias: g for geom_hbond 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Target id: _atom_sites_cartn_transform.mat_22 153s Target id: _exptl_crystal_face.hkl 153s Found explicit loop category alias: f for exptl_crystal_face 153s Target id: _cell.reciprocal_vector_b 153s Found explicit loop category alias: c for cell 153s Target id: _refln.d_spacing 153s Target id: model_site 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_type 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_type 153s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 153s atomlist = list() 153s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_atom_site.label'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range1 = range(len(ciffile[__pycitems[0]])) 153s for __pi1 in __loop_range1: 153s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 153s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 153s 153s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 153s 153s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 153s 153s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 153s 153s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 153s 153s 153s molelist = list() 153s dmin = ciffile['_geom.bond_distance_min'] 153s m = 0 153s n = 0 153s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 153s if m1!=0: 153s continue 153s 153s m = drel_runtime.aug_add(m,1) 153s 153s n = drel_runtime.aug_add(n,1) 153s 153s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 153s 153s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 153s 153s while True: 153s connect = "no" 153s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 153s if m2!=m: 153s continue 153s 153s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 153s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 153s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_space_group_symop.id'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range2 = range(len(ciffile[__pycitems[0]])) 153s for ns in __loop_range2: 153s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 153s bxyz,tran = Closest( axyz,a2,ciffile) 153s 153s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 153s 153s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 153s 153s 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 }"] 153s 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 }'] 153s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 153s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 153s def Symop (n,t,ciffile): 153s d = drel_runtime.drel_add(t,5) 153s 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])) 153s 153s 153s return Symop 153s 153s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 153s def SymKey (s,ciffile): 153s if s=='.': 153s n = 1 153s 153s else: 153s n = int( s[0]) 153s 153s SymKey = n 153s 153s 153s return SymKey 153s 153s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 153s def SymLat (s,ciffile): 153s if s[0]==' ': 153s v = StarList([5,5,5]) 153s 153s else: 153s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 153s 153s SymLat = numpy.subtract(v,5) 153s 153s 153s return SymLat 153s 153s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 153s def Closest (v,w,ciffile): 153s d = numpy.subtract(v,w) 153s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 153s 153s Closest = list( [drel_runtime.drel_add(v,t),t]) 153s 153s 153s return Closest 153s 153s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 153s def AtomType (s,ciffile): 153s m = len( s) 153s n = 1 153s 153s if m>1 and s[1] not in '0123456789': 153s n = 2 153s 153s 153s if m>2 and s[2] in '+-': 153s n = 3 153s 153s 153s if m>3 and s[3] in '+-': 153s n = 4 153s 153s 153s AtomType = s[0:n] 153s 153s 153s return AtomType 153s 153s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 153s def SeitzFromJones (j,ciffile): 153s joneschrs = "123456xyz/,+- " 153s 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') 153s 153s axis = 0 153s 153s sign = 1 153s 153s inum = 0 153s 153s for i in range(0,numpy.subtract(len( j),1)+1,1): 153s c = j[i] 153s if c not in joneschrs: 153s print( 'illegal char in symmetry xyz') 153s 153s 153s if c==' ': 153s continue 153s 153s 153s if c==',': 153s axis = drel_runtime.aug_add(axis,1) 153s inum = 0 153s 153s sign = 1 153s 153s 153s elif c=='+': 153s sign = drel_runtime.drel_dot(+1,1) 153s 153s elif c=='-': 153s sign = drel_runtime.drel_dot(-1,1) 153s 153s elif c=='x': 153s s[axis,0] = sign 153s 153s elif c=='y': 153s s[axis,1] = sign 153s 153s elif c=='z': 153s s[axis,2] = sign 153s 153s else: 153s if inum==0: 153s m = int( c) 153s 153s if inum==1 and c!='/': 153s print( 'illegal num in symmetry xyz') 153s 153s 153s if inum==2: 153s n = int( c) 153s if n==5: 153s print( 'illegal translation in symmetry xyz') 153s 153s 153s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 153s 153s sign = 1 153s 153s 153s 153s inum = drel_runtime.aug_add(inum,1) 153s 153s 153s 153s 153s 153s SeitzFromJones = s 153s 153s 153s return SeitzFromJones 153s 153s Set sub_subject to space_group_symop 153s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 153s def SymEquiv (c,x,ciffile): 153s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 153s 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)) 153s 153s 153s return SymEquiv 153s 153s demo_dic0.1.1 is a DDLm dictionary 153s Import mode All applied to following frames 153s [] 153s Loopable cats:['diffrn_scan_simple_frames', 'array_structure_list', 'diffrn_detector_element', 'full_frame', 'simple_array_axis', 'diffrn_detector_monolithic', 'diffrn_detector', 'scan_array_data', 'diffrn_data_frame', 'diffrn_scan_axis', 'diffrn_refln', 'diffrn_scan', 'diffrn_measurement', 'detector_axis', 'array_intensities', 'diffrn_scan_frame', 'goniometer_axis', 'diffrn_measurement_axis', 'diffrn_radiation_wavelength', 'diffrn_scan_simple', 'array_structure_list_section', 'diffrn_radiation', 'simple_data_axis', 'diffrn_scan_frame_axis', 'array_data', 'array_structure_list_axis', 'diffrn_scan_frame_monitor', 'array_structure', 'diffrn_detector_axis', 'diffrn_detector_monolithic_element', 'axis', 'array_element_size'] 153s Expansion list:{} 153s Expansion cat/obj values: {} 153s Keys for categories{'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'detector_axis': [['_detector_axis.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'axis': [['_axis.id', '_axis.equipment']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']]} 153s Doing full dictionary initialisation 153s Target id: diffrn_scan_simple_frames 153s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 153s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_scan_array_data.scan_id'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range1 = range(len(ciffile[__pycitems[0]])) 153s for __pi1 in __loop_range1: 153s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 153s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 153s __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)]]}) 153s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 153s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 153s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 153s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 153s __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))])]}) 153s 153s 153s 153s 153s Target id: _diffrn_detector_element.key 153s Target id: _diffrn_scan.frame_id_start 153s Found explicit loop category alias: ds for diffrn_scan 153s Target id: _axis.key 153s Target id: _axis.offset_convention2 153s Target id: simple_array_axis 153s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 153s seen_sets = list() 153s seen_axes = list() 153s coupled_sets = list() 153s __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range1 = range(len(ciffile[__pycitems[0]])) 153s for __pi1 in __loop_range1: 153s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 153s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 153s 153s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 153s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 153s 153s else: 153s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 153s 153s 153s 153s coupled_axes = list() 153s __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range2 = range(len(ciffile[__pycitems[0]])) 153s for __pi2 in __loop_range2: 153s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 153s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 153s 153s 153s __pyallitems = {'_axis.id', '_axis.system', '_axis.offset[3]', '_axis.type', '_axis.rotation_axis', '_axis.vector[1]', '_axis.offset[2]', '_axis.depends_on', '_axis.offset_convention2', '_axis.rotation', '_axis.equipment_component', '_axis.offset', '_axis.vector', '_axis.equipment', '_axis.offset[1]', '_axis.vector[3]', '_axis.key', '_axis.vector_convention2', '_axis.vector[2]'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_axis.id'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range2 = range(len(ciffile[__pycitems[0]])) 153s for __pi2 in __loop_range2: 153s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 153s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 153s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 153s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 153s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 153s 153s 153s 153s 153s Target id: _axis.offset 153s Target id: scan_array_data 153s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 153s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range1 = range(len(ciffile[__pycitems[0]])) 153s for __pi1 in __loop_range1: 153s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 153s 153s 153s 153s Target id: _diffrn_data_frame.detector_element_key 153s Target id: _full_frame.scan_id 153s Target id: _diffrn_scan_simple.axis_id 153s Found explicit loop category alias: dss for diffrn_scan_simple 153s Target id: _axis.vector[2] 153s Target id: _array_structure_list.id 153s Target id: diffrn_scan_frame 153s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 153s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 153s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 153s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 153s 153s 153s 153s Target id: _full_frame.frame_id 153s Target id: simple_data_axis 153s Set sub_subject to diffrn_scan 153s Set sub_subject to full_frame 153s Set sub_subject to diffrn_scan_simple 153s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 153s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_scan_array_data.scan_id'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range1 = range(len(ciffile[__pycitems[0]])) 153s for __pi1 in __loop_range1: 153s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 153s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 153s 153s frame_key = StarList([scan_id,one_frame_id]) 153s 153s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 153s 153s maxprec = 0 153s 153s __pyallitems = {'_array_structure_list.id', '_array_structure_list.dimension', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.axis_set_id'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_array_structure_list.array_id'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range2 = range(len(ciffile[__pycitems[0]])) 153s for __pi2 in __loop_range2: 153s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 153s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 153s precedence = ciffile["_array_structure_list.precedence"][__pi2] 153s 153s maxprec = max( StarList([maxprec,precedence])) 153s 153s __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range3 = range(len(ciffile[__pycitems[0]])) 153s for __pi3 in __loop_range3: 153s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 153s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 153s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 153s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 153s 153s 153s 153s 153s 153s 153s 153s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 153s __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')]}) 153s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 153s 153s 153s 153s 153s Target id: _array_structure_list_axis.id 153s Target id: _axis.vector 153s Target id: _diffrn_scan.number_of_detectors 153s Target id: array_data 153s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 153s __pyallitems = {'_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range2 = range(len(ciffile[__pycitems[0]])) 153s for __pi2 in __loop_range2: 153s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 153s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 153s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 153s 153s 153s 153s 153s Target id: _axis.vector[1] 153s Target id: _diffrn_data_frame.key 153s Found explicit loop category alias: ddf for diffrn_data_frame 153s Target id: _diffrn_detector_monolithic_element.key 153s Target id: _axis.vector[3] 153s Target id: _simple_array_axis.vector_convention2 153s Found explicit loop category alias: saa for simple_array_axis 153s Target id: _full_frame.id 153s Target id: _simple_array_axis.offset_convention2 153s Found explicit loop category alias: saa for simple_array_axis 153s Target id: _diffrn_detector.number_of_elements 154s Found explicit loop category alias: dd for diffrn_detector 154s Target id: _scan_array_data.array_data 154s Found explicit loop category alias: sad for scan_array_data 154s Set sub_subject to diffrn_scan 154s Set sub_subject to diffrn_scan_frame 154s Set sub_subject to full_frame 154s Set sub_subject to array_data 154s Target id: _diffrn_scan_axis.key 154s Target id: _diffrn_scan.number_of_scanned_axes 154s Found explicit loop category alias: ds for diffrn_scan 154s Target id: _diffrn_scan_frame.key 154s Target id: _diffrn_scan_simple_frames.id 154s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 154s Target id: _axis.vector_convention2 154s All recursive calls will set allow_defaults to False 154s Recursion watch: call stack: ['_diffrn_detector.id'] 154s Aliases for _diffrn_detector.id: [] 154s **Now populating category diffrn_detector from pulled-back category ['diffrn_detector_monolithic'] 154s Source dataname set: {'id'} 154s Target dataname set: {'diffrn_id', 'id', 'make', 'layer_thickness', 'number_of_elements', 'number_of_axes', 'description', 'gain_setting'} 154s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detectorset() 154s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 154s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 154s Now storing {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 154s Adding _diffrn_detector.id, found pre-existing names: [] 154s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 154s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 154s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 154s 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']} 154s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id'] 154s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 154s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 154s Turning [1] into string 154s 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']} 154s Fixing item order for [] 154s **Tried pullbacks, obtained for diffrn_detector {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 154s Set _diffrn_detector.id to derived value ['ADSCQ210-SN457'] 154s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 154s Turning [1] into string 154s q,r = ['ADSCQ210-SN457'] , [1] 154s CIF_CORE3.0.06 is a DDLm dictionary 154s Import mode All applied to following frames 154s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 154s COM_VAL1.4.05 is a DDLm dictionary 154s Import mode All applied to following frames 154s [] 154s Loopable cats:[] 154s Expansion list:{} 154s Expansion cat/obj values: {} 154s Keys for categories{} 154s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 154s TEMPL_ATTR1.4.08 is a DDLm dictionary 154s Import mode All applied to following frames 154s [] 154s Loopable cats:[] 154s Expansion list:{} 154s Expansion cat/obj values: {} 154s Keys for categories{} 154s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 154s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 154s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 154s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 154s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 154s Doing full dictionary initialisation 154s Target id: _geom_angle.value 154s Found explicit loop category alias: a for geom_angle 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_site 154s Target id: _refine_diff.density_min 154s Target id: _refln.a_meas 154s Target id: geom_angle 154s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 154s dmin = ciffile['_geom.bond_distance_min'] 154s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 154s print('names in cat = %s' % repr(__pyallitems)) 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('names in cat -> %s' % repr(__pycitems)) 154s if len(__pycitems)==0: 154s __pydummy = ciffile['_model_site.label'] 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('After category creation, names in cat ->' + repr(__pycitems)) 154s 154s __loop_range1 = range(len(ciffile[__pycitems[0]])) 154s for i in __loop_range1: 154s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 154s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 154s print('names in cat = %s' % repr(__pyallitems)) 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('names in cat -> %s' % repr(__pycitems)) 154s if len(__pycitems)==0: 154s __pydummy = ciffile['_model_site.label'] 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('After category creation, names in cat ->' + repr(__pycitems)) 154s 154s __loop_range2 = range(len(ciffile[__pycitems[0]])) 154s for j in __loop_range2: 154s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 154s continue 154s 154s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 154s 154s d1 = numpy.linalg.norm( v1) 154s 154s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 154s continue 154s 154s 154s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 154s 154s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 154s print('names in cat = %s' % repr(__pyallitems)) 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('names in cat -> %s' % repr(__pycitems)) 154s if len(__pycitems)==0: 154s __pydummy = ciffile['_model_site.label'] 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('After category creation, names in cat ->' + repr(__pycitems)) 154s 154s __loop_range3 = range(len(ciffile[__pycitems[0]])) 154s __loop_range3 = [a for a in __loop_range3 if a > j] 154s for k in __loop_range3: 154s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 154s continue 154s 154s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 154s 154s d2 = numpy.linalg.norm( v2) 154s 154s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 154s continue 154s 154s 154s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 154s 154s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 154s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 154s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 154s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 154s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 154s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 154s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 154s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 154s 154s 154s 154s 154s 154s 154s 154s 154s Target id: _atom_type_scat.dispersion 154s Found explicit loop category alias: s for atom_type_scat 154s Target id: _cell.convert_uij_to_betaij 154s Found explicit loop category alias: c for cell 154s Target id: _space_group_symop.r 154s Target id: _atom_sites_cartn_transform.mat_23 154s Target id: _atom_sites_cartn_transform.mat_31 154s Target id: _refln.b_meas 154s Target id: _atom_type_scat.cromer_mann_coeffs 154s Found explicit loop category alias: t for atom_type_scat 154s Target id: geom_contact 154s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 154s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 154s print('names in cat = %s' % repr(__pyallitems)) 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('names in cat -> %s' % repr(__pycitems)) 154s if len(__pycitems)==0: 154s __pydummy = ciffile['_model_site.label'] 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('After category creation, names in cat ->' + repr(__pycitems)) 154s 154s __loop_range1 = range(len(ciffile[__pycitems[0]])) 154s for __pi1 in __loop_range1: 154s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 154s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 154s 154s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 154s print('names in cat = %s' % repr(__pyallitems)) 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('names in cat -> %s' % repr(__pycitems)) 154s if len(__pycitems)==0: 154s __pydummy = ciffile['_model_site.label'] 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('After category creation, names in cat ->' + repr(__pycitems)) 154s 154s __loop_range2 = range(len(ciffile[__pycitems[0]])) 154s for __pi2 in __loop_range2: 154s if ciffile["_model_site.symop"][__pi2]!='1_555': 154s continue 154s 154s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 154s 154s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 154s 154s label = ciffile["_model_site.label"][__pi2] 154s 154s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 154s print('names in cat = %s' % repr(__pyallitems)) 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('names in cat -> %s' % repr(__pycitems)) 154s if len(__pycitems)==0: 154s __pydummy = ciffile['_space_group_symop.id'] 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('After category creation, names in cat ->' + repr(__pycitems)) 154s 154s __loop_range3 = range(len(ciffile[__pycitems[0]])) 154s for ns in __loop_range3: 154s 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]) 154s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 154s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 154s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 154s tran = list( StarList([i,j,k])) 154s bxyz = drel_runtime.drel_add(axyz,tran) 154s 154s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 154s 154s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 154s 154s if dradc: 154s continue 154s 154s 154s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 154s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 154s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 154s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 154s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 154s 154s 154s 154s 154s 154s 154s 154s 154s 154s 154s 154s 154s Target id: _refln.f_meas 154s Target id: _atom_type_scat.hi_ang_fox_coeffs 154s Found explicit loop category alias: t for atom_type_scat 154s Target id: _geom_hbond.distance_ha 154s Found explicit loop category alias: g for geom_hbond 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_site 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_site 154s Target id: _model_site.radius_contact 154s Found explicit loop category alias: m for model_site 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_type 154s Target id: _refln.hkl 154s Found explicit loop category alias: r for refln 154s Target id: _refln.form_factor_table 154s Found explicit loop category alias: r for refln 154s Target id: _atom_sites_fract_transform.vector 154s Found explicit loop category alias: t for atom_sites_fract_transform 154s Target id: _refln.f_complex 154s Found explicit loop category alias: r for refln 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_type_scat 154s Target id: _refln.a_calc 154s Target id: _refine_ls.f_calc_precision 154s Target id: _refln.f_calc 154s Target id: _cell_measurement_refln.hkl 154s Found explicit loop category alias: c for cell_measurement_refln 154s Target id: _cell.reciprocal_orthogonal_matrix 154s Target id: _cell.vector_b 154s Target id: _diffrn_standard_refln.hkl 154s Found explicit loop category alias: d for diffrn_standard_refln 154s Target id: _diffrn_refln.hkl 154s Found explicit loop category alias: a for diffrn_refln 154s Target id: _atom_sites_cartn_transform.vector 154s Target id: _atom_site.type_symbol 154s Target id: _cell.reciprocal_angle_alpha 154s Found explicit loop category alias: c for cell 154s Target id: _model_site.adp_matrix_beta 154s Found explicit loop category alias: m for model_site 154s Set sub_subject to atom_site 154s Set sub_subject to space_group_symop 154s Target id: _cell.convert_uiso_to_uij 154s Found explicit loop category alias: c for cell 154s Target id: _atom_sites_cartn_transform.mat_32 154s Target id: _atom_site_aniso.matrix_b 154s Found explicit loop category alias: a for atom_site_aniso 154s Target id: geom_bond 154s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 154s dmin = ciffile['_geom.bond_distance_min'] 154s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 154s print('names in cat = %s' % repr(__pyallitems)) 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('names in cat -> %s' % repr(__pycitems)) 154s if len(__pycitems)==0: 154s __pydummy = ciffile['_model_site.label'] 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('After category creation, names in cat ->' + repr(__pycitems)) 154s 154s __loop_range1 = range(len(ciffile[__pycitems[0]])) 154s for i in __loop_range1: 154s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 154s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 154s print('names in cat = %s' % repr(__pyallitems)) 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('names in cat -> %s' % repr(__pycitems)) 154s if len(__pycitems)==0: 154s __pydummy = ciffile['_model_site.label'] 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('After category creation, names in cat ->' + repr(__pycitems)) 154s 154s __loop_range2 = range(len(ciffile[__pycitems[0]])) 154s for j in __loop_range2: 154s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 154s continue 154s 154s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 154s 154s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 154s continue 154s 154s 154s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 154s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 154s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 154s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 154s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 154s 154s 154s 154s 154s 154s 154s Target id: _cell.reciprocal_length_c 154s Target id: _model_site.cartn_xyz 154s Found explicit loop category alias: m for model_site 154s Target id: _atom_type.key 154s Target id: _atom_site.fract_xyz 154s Found explicit loop category alias: a for atom_site 154s Target id: _cell.reciprocal_length_a 154s Target id: _geom_contact.distance 154s Found explicit loop category alias: c for geom_contact 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_site 154s Target id: _atom_sites_cartn_transform.mat_12 154s Target id: _display_colour.rgb 154s Found explicit loop category alias: c for display_colour 154s Target id: _space_group_symop.seitz_matrix 154s Target id: _exptl_crystal.density_diffrn 154s Target id: atom_type 154s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 154s typelist = list() 154s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 154s print('names in cat = %s' % repr(__pyallitems)) 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('names in cat -> %s' % repr(__pycitems)) 154s if len(__pycitems)==0: 154s __pydummy = ciffile['_atom_site.label'] 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('After category creation, names in cat ->' + repr(__pycitems)) 154s 154s __loop_range1 = range(len(ciffile[__pycitems[0]])) 154s for __pi1 in __loop_range1: 154s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 154s if type not in typelist: 154s typelist = drel_runtime.aug_append(typelist,type) 154s 154s 154s 154s for type in copy(typelist): 154s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 154s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 154s 154s 154s 154s Target id: _diffrn_reflns.limit_max 154s Found explicit loop category alias: t for diffrn_reflns 154s Target id: _cell.metric_tensor 154s Found explicit loop category alias: c for cell 154s Target id: _atom_type_scat.dispersion_imag 154s Found explicit loop category alias: q for atom_type_scat 154s Target id: _diffrn_reflns_transf_matrix.tij 154s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 154s Target id: _model_site.fract_xyz 154s Found explicit loop category alias: m for model_site 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_site 154s Target id: _model_site.adp_eigen_system 154s Target id: _atom_type_scat.dispersion_real 154s Found explicit loop category alias: q for atom_type_scat 154s Target id: _atom_type.radius_contact 154s Target id: _atom_sites_cartn_transform.matrix 154s Target id: _cell.vector_c 154s Target id: _refln.phase_calc 154s Target id: _geom_hbond.angle_dha 154s Found explicit loop category alias: a for geom_hbond 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_site 154s Target id: geom_torsion 154s Syntax error at position 1410, line 132304 token =, value = 154s Surrounding text: .atom_site_label_1 = m1.label 154s .atom_site_label_2 *= m2.label 154s .atom_site_label_3 = m3.label 154s 154s Syntax error in method for geom_torsion; leaving as is 154s ("", 'SyntaxError()') 154s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 154s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 154s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 154s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 154s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 154s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 154s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 154s tok = call_errorfunc(self.errorfunc, errtoken, self) 154s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 154s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 154s r = errorfunc(token) 154s ^^^^^^^^^^^^^^^^ 154s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 154s raise SyntaxError 154s None 154s Target id: _cell.reciprocal_vector_a 154s Found explicit loop category alias: c for cell 154s Target id: _refine_diff.density_rms 154s Target id: _refln.f_squared_meas 154s Target id: _space_group_symop.rt 154s Target id: _cell.reciprocal_metric_tensor 154s Found explicit loop category alias: c for cell 154s Target id: _atom_site.site_symmetry_multiplicity 154s Found explicit loop category alias: a for atom_site 154s Target id: _atom_site.cartn_xyz 154s Found explicit loop category alias: a for atom_site 154s Target id: _atom_site.tensor_beta 154s Found explicit loop category alias: a for atom_site 154s Target id: _diffrn_orient_matrix.ubij 154s Found explicit loop category alias: o for diffrn_orient_matrix 154s Target id: _space_group.crystal_system 154s Target id: _cell.reciprocal_vector_c 154s Found explicit loop category alias: c for cell 154s Target id: _space_group_symop.t 154s Target id: _refln.f_squared_meas_su 154s Target id: _atom_sites_cartn_transform.mat_11 154s Target id: _atom_sites_cartn_transform.mat_21 154s Target id: _refine_ls.r_factor_all 154s Target id: _reflns.limit_min 154s Found explicit loop category alias: t for reflns 154s Target id: _refine_diff.density_max 154s Target id: _atom_sites_cartn_transform.mat_33 154s Target id: _diffrn_reflns.limit_min 154s Found explicit loop category alias: t for diffrn_reflns 154s Target id: _atom_sites_cartn_transform.mat_13 154s Target id: _space_group.multiplicity 154s Target id: _model_site.radius_bond 154s Found explicit loop category alias: m for model_site 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_type 154s Target id: _cell.atomic_mass 154s Target id: _refln.sin_theta_over_lambda 154s Found explicit loop category alias: r for refln 154s Target id: _atom_site_aniso.matrix_u 154s Found explicit loop category alias: a for atom_site_aniso 154s Target id: _refln.f_squared_calc 154s Target id: _diffrn_orient_refln.hkl 154s Found explicit loop category alias: a for diffrn_orient_refln 154s Target id: _atom_site_aniso.type_symbol 154s Target id: _cell.reciprocal_length_b 154s Target id: _atom_sites_fract_transform.matrix 154s Found explicit loop category alias: a for atom_sites_fract_transform 154s Target id: _geom_hbond.distance_da 154s Found explicit loop category alias: g for geom_hbond 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_site 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_site 154s Target id: _atom_sites_cartn_transform.mat_22 154s Target id: _exptl_crystal_face.hkl 154s Found explicit loop category alias: f for exptl_crystal_face 154s Target id: _cell.reciprocal_vector_b 154s Found explicit loop category alias: c for cell 154s Target id: _refln.d_spacing 154s Target id: model_site 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_type 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_type 154s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 154s atomlist = list() 154s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 154s print('names in cat = %s' % repr(__pyallitems)) 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('names in cat -> %s' % repr(__pycitems)) 154s if len(__pycitems)==0: 154s __pydummy = ciffile['_atom_site.label'] 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('After category creation, names in cat ->' + repr(__pycitems)) 154s 154s __loop_range1 = range(len(ciffile[__pycitems[0]])) 154s for __pi1 in __loop_range1: 154s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 154s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 154s 154s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 154s 154s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 154s 154s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 154s 154s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 154s 154s 154s molelist = list() 154s dmin = ciffile['_geom.bond_distance_min'] 154s m = 0 154s n = 0 154s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 154s if m1!=0: 154s continue 154s 154s m = drel_runtime.aug_add(m,1) 154s 154s n = drel_runtime.aug_add(n,1) 154s 154s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 154s 154s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 154s 154s while True: 154s connect = "no" 154s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 154s if m2!=m: 154s continue 154s 154s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 154s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 154s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 154s print('names in cat = %s' % repr(__pyallitems)) 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('names in cat -> %s' % repr(__pycitems)) 154s if len(__pycitems)==0: 154s __pydummy = ciffile['_space_group_symop.id'] 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('After category creation, names in cat ->' + repr(__pycitems)) 154s 154s __loop_range2 = range(len(ciffile[__pycitems[0]])) 154s for ns in __loop_range2: 154s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 154s bxyz,tran = Closest( axyz,a2,ciffile) 154s 154s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 154s 154s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 154s 154s 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 }"] 154s 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 }'] 154s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 154s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 154s def Symop (n,t,ciffile): 154s d = drel_runtime.drel_add(t,5) 154s 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])) 154s 154s 154s return Symop 154s 154s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 154s def SymKey (s,ciffile): 154s if s=='.': 154s n = 1 154s 154s else: 154s n = int( s[0]) 154s 154s SymKey = n 154s 154s 154s return SymKey 154s 154s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 154s def SymLat (s,ciffile): 154s if s[0]==' ': 154s v = StarList([5,5,5]) 154s 154s else: 154s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 154s 154s SymLat = numpy.subtract(v,5) 154s 154s 154s return SymLat 154s 154s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 154s def Closest (v,w,ciffile): 154s d = numpy.subtract(v,w) 154s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 154s 154s Closest = list( [drel_runtime.drel_add(v,t),t]) 154s 154s 154s return Closest 154s 154s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 154s def AtomType (s,ciffile): 154s m = len( s) 154s n = 1 154s 154s if m>1 and s[1] not in '0123456789': 154s n = 2 154s 154s 154s if m>2 and s[2] in '+-': 154s n = 3 154s 154s 154s if m>3 and s[3] in '+-': 154s n = 4 154s 154s 154s AtomType = s[0:n] 154s 154s 154s return AtomType 154s 154s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 154s def SeitzFromJones (j,ciffile): 154s joneschrs = "123456xyz/,+- " 154s 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') 154s 154s axis = 0 154s 154s sign = 1 154s 154s inum = 0 154s 154s for i in range(0,numpy.subtract(len( j),1)+1,1): 154s c = j[i] 154s if c not in joneschrs: 154s print( 'illegal char in symmetry xyz') 154s 154s 154s if c==' ': 154s continue 154s 154s 154s if c==',': 154s axis = drel_runtime.aug_add(axis,1) 154s inum = 0 154s 154s sign = 1 154s 154s 154s elif c=='+': 154s sign = drel_runtime.drel_dot(+1,1) 154s 154s elif c=='-': 154s sign = drel_runtime.drel_dot(-1,1) 154s 154s elif c=='x': 154s s[axis,0] = sign 154s 154s elif c=='y': 154s s[axis,1] = sign 154s 154s elif c=='z': 154s s[axis,2] = sign 154s 154s else: 154s if inum==0: 154s m = int( c) 154s 154s if inum==1 and c!='/': 154s print( 'illegal num in symmetry xyz') 154s 154s 154s if inum==2: 154s n = int( c) 154s if n==5: 154s print( 'illegal translation in symmetry xyz') 154s 154s 154s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 154s 154s sign = 1 154s 154s 154s 154s inum = drel_runtime.aug_add(inum,1) 154s 154s 154s 154s 154s 154s SeitzFromJones = s 154s 154s 154s return SeitzFromJones 154s 154s Set sub_subject to space_group_symop 154s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 154s def SymEquiv (c,x,ciffile): 154s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 154s 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)) 154s 154s 154s return SymEquiv 155s 155s demo_dic0.1.1 is a DDLm dictionary 155s Import mode All applied to following frames 155s [] 155s Loopable cats:['diffrn_scan_simple_frames', 'array_structure_list', 'diffrn_detector_element', 'full_frame', 'simple_array_axis', 'diffrn_detector_monolithic', 'diffrn_detector', 'scan_array_data', 'diffrn_data_frame', 'diffrn_scan_axis', 'diffrn_refln', 'diffrn_scan', 'diffrn_measurement', 'detector_axis', 'array_intensities', 'diffrn_scan_frame', 'goniometer_axis', 'diffrn_measurement_axis', 'diffrn_radiation_wavelength', 'diffrn_scan_simple', 'array_structure_list_section', 'diffrn_radiation', 'simple_data_axis', 'diffrn_scan_frame_axis', 'array_data', 'array_structure_list_axis', 'diffrn_scan_frame_monitor', 'array_structure', 'diffrn_detector_axis', 'diffrn_detector_monolithic_element', 'axis', 'array_element_size'] 155s Expansion list:{} 155s Expansion cat/obj values: {} 155s Keys for categories{'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'detector_axis': [['_detector_axis.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'axis': [['_axis.id', '_axis.equipment']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']]} 155s Doing full dictionary initialisation 155s Target id: diffrn_scan_simple_frames 155s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 155s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_scan_array_data.scan_id'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range1 = range(len(ciffile[__pycitems[0]])) 155s for __pi1 in __loop_range1: 155s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 155s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 155s __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)]]}) 155s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 155s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 155s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 155s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 155s __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))])]}) 155s 155s 155s 155s 155s Target id: _diffrn_detector_element.key 155s Target id: _diffrn_scan.frame_id_start 155s Found explicit loop category alias: ds for diffrn_scan 155s Target id: _axis.key 155s Target id: _axis.offset_convention2 155s Target id: simple_array_axis 155s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 155s seen_sets = list() 155s seen_axes = list() 155s coupled_sets = list() 155s __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range1 = range(len(ciffile[__pycitems[0]])) 155s for __pi1 in __loop_range1: 155s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 155s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 155s 155s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 155s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 155s 155s else: 155s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 155s 155s 155s 155s coupled_axes = list() 155s __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range2 = range(len(ciffile[__pycitems[0]])) 155s for __pi2 in __loop_range2: 155s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 155s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 155s 155s 155s __pyallitems = {'_axis.id', '_axis.system', '_axis.offset[3]', '_axis.type', '_axis.rotation_axis', '_axis.vector[1]', '_axis.offset[2]', '_axis.depends_on', '_axis.offset_convention2', '_axis.rotation', '_axis.equipment_component', '_axis.offset', '_axis.vector', '_axis.equipment', '_axis.offset[1]', '_axis.vector[3]', '_axis.key', '_axis.vector_convention2', '_axis.vector[2]'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_axis.id'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range2 = range(len(ciffile[__pycitems[0]])) 155s for __pi2 in __loop_range2: 155s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 155s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 155s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 155s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 155s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 155s 155s 155s 155s 155s Target id: _axis.offset 155s Target id: scan_array_data 155s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 155s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range1 = range(len(ciffile[__pycitems[0]])) 155s for __pi1 in __loop_range1: 155s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 155s 155s 155s 155s Target id: _diffrn_data_frame.detector_element_key 155s Target id: _full_frame.scan_id 155s Target id: _diffrn_scan_simple.axis_id 155s Found explicit loop category alias: dss for diffrn_scan_simple 155s Target id: _axis.vector[2] 155s Target id: _array_structure_list.id 155s Target id: diffrn_scan_frame 155s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 155s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 155s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 155s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 155s 155s 155s 155s Target id: _full_frame.frame_id 155s Target id: simple_data_axis 155s Set sub_subject to diffrn_scan 155s Set sub_subject to full_frame 155s Set sub_subject to diffrn_scan_simple 155s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 155s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_scan_array_data.scan_id'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range1 = range(len(ciffile[__pycitems[0]])) 155s for __pi1 in __loop_range1: 155s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 155s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 155s 155s frame_key = StarList([scan_id,one_frame_id]) 155s 155s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 155s 155s maxprec = 0 155s 155s __pyallitems = {'_array_structure_list.id', '_array_structure_list.dimension', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.axis_set_id'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_array_structure_list.array_id'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range2 = range(len(ciffile[__pycitems[0]])) 155s for __pi2 in __loop_range2: 155s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 155s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 155s precedence = ciffile["_array_structure_list.precedence"][__pi2] 155s 155s maxprec = max( StarList([maxprec,precedence])) 155s 155s __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range3 = range(len(ciffile[__pycitems[0]])) 155s for __pi3 in __loop_range3: 155s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 155s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 155s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 155s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 155s 155s 155s 155s 155s 155s 155s 155s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 155s __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')]}) 155s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 155s 155s 155s 155s 155s Target id: _array_structure_list_axis.id 155s Target id: _axis.vector 155s Target id: _diffrn_scan.number_of_detectors 155s Target id: array_data 155s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 155s __pyallitems = {'_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range2 = range(len(ciffile[__pycitems[0]])) 155s for __pi2 in __loop_range2: 155s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 155s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 155s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 155s 155s 155s 155s 155s Target id: _axis.vector[1] 155s Target id: _diffrn_data_frame.key 155s Found explicit loop category alias: ddf for diffrn_data_frame 155s Target id: _diffrn_detector_monolithic_element.key 155s Target id: _axis.vector[3] 155s Target id: _simple_array_axis.vector_convention2 155s Found explicit loop category alias: saa for simple_array_axis 155s Target id: _full_frame.id 155s Target id: _simple_array_axis.offset_convention2 155s Found explicit loop category alias: saa for simple_array_axis 155s Target id: _diffrn_detector.number_of_elements 155s Found explicit loop category alias: dd for diffrn_detector 155s Target id: _scan_array_data.array_data 155s Found explicit loop category alias: sad for scan_array_data 155s Set sub_subject to diffrn_scan 155s Set sub_subject to diffrn_scan_frame 155s Set sub_subject to full_frame 155s Set sub_subject to array_data 155s Target id: _diffrn_scan_axis.key 155s Target id: _diffrn_scan.number_of_scanned_axes 155s Found explicit loop category alias: ds for diffrn_scan 155s Target id: _diffrn_scan_frame.key 155s Target id: _diffrn_scan_simple_frames.id 155s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 155s Target id: _axis.vector_convention2 155s All recursive calls will set allow_defaults to False 155s Recursion watch: call stack: ['_axis.key'] 155s Aliases for _axis.key: [] 155s **Now populating category axis from pulled-back category ['detector_axis', 'goniometer_axis'] 155s Source dataname set: {'id', 'vector_convention2', 'vector', 'type', 'offset'} 155s Target dataname set: {'id', 'equipment', 'vector', 'type', 'offset_convention2', 'offset_3', 'offset_1', 'vector_convention2', 'rotation_axis', 'equipment_component', 'vector_2', 'offset_2', 'vector_3', 'depends_on', 'offset', 'key', 'vector_1', 'system', 'rotation'} 155s Projecting through following datanames from detector_axis to axis{'vector_convention2', 'vector', 'type', 'offset'} 155s Recursion watch: call stack: ['_axis.key', '_detector_axis.vector_convention2'] 155s Aliases for _detector_axis.vector_convention2: [] 155s Warning: no way of deriving item _detector_axis.vector_convention2, allow_defaults is False 155s _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']] 155s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 155s _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']] 155s _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']] 155s _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']] 155s Source dataname set: {'type', 'offset', 'id', 'vector'} 155s Target dataname set: {'id', 'equipment', 'vector', 'type', 'offset_convention2', 'offset_3', 'offset_1', 'vector_convention2', 'rotation_axis', 'equipment_component', 'vector_2', 'offset_2', 'vector_3', 'depends_on', 'offset', 'key', 'vector_1', 'system', 'rotation'} 155s Projecting through following datanames from goniometer_axis to axis{'type', 'offset', 'vector'} 155s _goniometer_axis.type: is_value False provide_value False value ['rotation'] 155s _goniometer_axis.offset: is_value False provide_value False value [['0', '0', '0']] 155s _goniometer_axis.vector: is_value False provide_value False value [['1', '0', '0']] 155s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 155s Reverse filter: Updating _axis.type: was ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 155s 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']] 155s Reverse filter: Updating _axis.vector: was [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 155s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 155s 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']} 155s Adding _axis.key, found pre-existing names: [] 155s _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']] 155s _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']] 155s _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']] 155s 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']} 155s Adding _axis.vector, found pre-existing names: ['_axis.key'] 155s _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']] 155s _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']] 155s 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']} 155s Adding _axis.type, found pre-existing names: ['_axis.key', '_axis.vector'] 155s _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']] 155s _axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'] 155s 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']} 155s Adding _axis.offset, found pre-existing names: ['_axis.key', '_axis.vector', '_axis.type'] 155s _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']] 155s _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']] 156s 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']}. 156s Adding _axis.equipment, found pre-existing names: ['_axis.key', '_axis.offset', '_axis.vector', '_axis.type'] 156s _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']] 156s _axis.equipment: is_value False provide_value False value ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer'] 156s 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']} 156s Fixing item order for ['_axis.key'] 156s **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']} 156s 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']] 156s 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']] 156s CIF_CORE3.0.06 is a DDLm dictionary 156s Import mode All applied to following frames 156s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 156s COM_VAL1.4.05 is a DDLm dictionary 156s Import mode All applied to following frames 156s [] 156s Loopable cats:[] 156s Expansion list:{} 156s Expansion cat/obj values: {} 156s Keys for categories{} 156s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 156s TEMPL_ATTR1.4.08 is a DDLm dictionary 156s Import mode All applied to following frames 156s [] 156s Loopable cats:[] 156s Expansion list:{} 156s Expansion cat/obj values: {} 156s Keys for categories{} 156s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 156s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 156s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 156s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 156s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 156s Doing full dictionary initialisation 156s Target id: _geom_angle.value 156s Found explicit loop category alias: a for geom_angle 156s Found category used as item tag: subscribing 156s Set sub_subject to atom_site 156s Target id: _refine_diff.density_min 156s Target id: _refln.a_meas 156s Target id: geom_angle 156s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 156s dmin = ciffile['_geom.bond_distance_min'] 156s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 156s print('names in cat = %s' % repr(__pyallitems)) 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('names in cat -> %s' % repr(__pycitems)) 156s if len(__pycitems)==0: 156s __pydummy = ciffile['_model_site.label'] 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('After category creation, names in cat ->' + repr(__pycitems)) 156s 156s __loop_range1 = range(len(ciffile[__pycitems[0]])) 156s for i in __loop_range1: 156s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 156s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 156s print('names in cat = %s' % repr(__pyallitems)) 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('names in cat -> %s' % repr(__pycitems)) 156s if len(__pycitems)==0: 156s __pydummy = ciffile['_model_site.label'] 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('After category creation, names in cat ->' + repr(__pycitems)) 156s 156s __loop_range2 = range(len(ciffile[__pycitems[0]])) 156s for j in __loop_range2: 156s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 156s continue 156s 156s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 156s 156s d1 = numpy.linalg.norm( v1) 156s 156s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 156s continue 156s 156s 156s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 156s 156s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 156s print('names in cat = %s' % repr(__pyallitems)) 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('names in cat -> %s' % repr(__pycitems)) 156s if len(__pycitems)==0: 156s __pydummy = ciffile['_model_site.label'] 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('After category creation, names in cat ->' + repr(__pycitems)) 156s 156s __loop_range3 = range(len(ciffile[__pycitems[0]])) 156s __loop_range3 = [a for a in __loop_range3 if a > j] 156s for k in __loop_range3: 156s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 156s continue 156s 156s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 156s 156s d2 = numpy.linalg.norm( v2) 156s 156s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 156s continue 156s 156s 156s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 156s 156s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 156s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 156s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 156s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 156s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 156s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 156s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 156s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 156s 156s 156s 156s 156s 156s 156s 156s 156s Target id: _atom_type_scat.dispersion 156s Found explicit loop category alias: s for atom_type_scat 156s Target id: _cell.convert_uij_to_betaij 156s Found explicit loop category alias: c for cell 156s Target id: _space_group_symop.r 156s Target id: _atom_sites_cartn_transform.mat_23 156s Target id: _atom_sites_cartn_transform.mat_31 156s Target id: _refln.b_meas 156s Target id: _atom_type_scat.cromer_mann_coeffs 156s Found explicit loop category alias: t for atom_type_scat 156s Target id: geom_contact 156s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 156s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 156s print('names in cat = %s' % repr(__pyallitems)) 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('names in cat -> %s' % repr(__pycitems)) 156s if len(__pycitems)==0: 156s __pydummy = ciffile['_model_site.label'] 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('After category creation, names in cat ->' + repr(__pycitems)) 156s 156s __loop_range1 = range(len(ciffile[__pycitems[0]])) 156s for __pi1 in __loop_range1: 156s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 156s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 156s 156s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 156s print('names in cat = %s' % repr(__pyallitems)) 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('names in cat -> %s' % repr(__pycitems)) 156s if len(__pycitems)==0: 156s __pydummy = ciffile['_model_site.label'] 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('After category creation, names in cat ->' + repr(__pycitems)) 156s 156s __loop_range2 = range(len(ciffile[__pycitems[0]])) 156s for __pi2 in __loop_range2: 156s if ciffile["_model_site.symop"][__pi2]!='1_555': 156s continue 156s 156s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 156s 156s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 156s 156s label = ciffile["_model_site.label"][__pi2] 156s 156s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 156s print('names in cat = %s' % repr(__pyallitems)) 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('names in cat -> %s' % repr(__pycitems)) 156s if len(__pycitems)==0: 156s __pydummy = ciffile['_space_group_symop.id'] 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('After category creation, names in cat ->' + repr(__pycitems)) 156s 156s __loop_range3 = range(len(ciffile[__pycitems[0]])) 156s for ns in __loop_range3: 156s 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]) 156s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 156s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 156s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 156s tran = list( StarList([i,j,k])) 156s bxyz = drel_runtime.drel_add(axyz,tran) 156s 156s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 156s 156s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 156s 156s if dradc: 156s continue 156s 156s 156s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 156s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 156s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 156s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 156s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 156s 156s 156s 156s 156s 156s 156s 156s 156s 156s 156s 156s 156s Target id: _refln.f_meas 156s Target id: _atom_type_scat.hi_ang_fox_coeffs 156s Found explicit loop category alias: t for atom_type_scat 156s Target id: _geom_hbond.distance_ha 156s Found explicit loop category alias: g for geom_hbond 156s Found category used as item tag: subscribing 156s Set sub_subject to atom_site 156s Found category used as item tag: subscribing 156s Set sub_subject to atom_site 156s Target id: _model_site.radius_contact 156s Found explicit loop category alias: m for model_site 156s Found category used as item tag: subscribing 156s Set sub_subject to atom_type 156s Target id: _refln.hkl 156s Found explicit loop category alias: r for refln 156s Target id: _refln.form_factor_table 156s Found explicit loop category alias: r for refln 156s Target id: _atom_sites_fract_transform.vector 156s Found explicit loop category alias: t for atom_sites_fract_transform 156s Target id: _refln.f_complex 156s Found explicit loop category alias: r for refln 156s Found category used as item tag: subscribing 156s Set sub_subject to atom_type_scat 156s Target id: _refln.a_calc 156s Target id: _refine_ls.f_calc_precision 156s Target id: _refln.f_calc 156s Target id: _cell_measurement_refln.hkl 156s Found explicit loop category alias: c for cell_measurement_refln 156s Target id: _cell.reciprocal_orthogonal_matrix 156s Target id: _cell.vector_b 156s Target id: _diffrn_standard_refln.hkl 156s Found explicit loop category alias: d for diffrn_standard_refln 156s Target id: _diffrn_refln.hkl 156s Found explicit loop category alias: a for diffrn_refln 156s Target id: _atom_sites_cartn_transform.vector 156s Target id: _atom_site.type_symbol 156s Target id: _cell.reciprocal_angle_alpha 156s Found explicit loop category alias: c for cell 156s Target id: _model_site.adp_matrix_beta 156s Found explicit loop category alias: m for model_site 156s Set sub_subject to atom_site 156s Set sub_subject to space_group_symop 156s Target id: _cell.convert_uiso_to_uij 156s Found explicit loop category alias: c for cell 156s Target id: _atom_sites_cartn_transform.mat_32 156s Target id: _atom_site_aniso.matrix_b 156s Found explicit loop category alias: a for atom_site_aniso 156s Target id: geom_bond 156s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 156s dmin = ciffile['_geom.bond_distance_min'] 156s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 156s print('names in cat = %s' % repr(__pyallitems)) 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('names in cat -> %s' % repr(__pycitems)) 156s if len(__pycitems)==0: 156s __pydummy = ciffile['_model_site.label'] 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('After category creation, names in cat ->' + repr(__pycitems)) 156s 156s __loop_range1 = range(len(ciffile[__pycitems[0]])) 156s for i in __loop_range1: 156s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 156s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 156s print('names in cat = %s' % repr(__pyallitems)) 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('names in cat -> %s' % repr(__pycitems)) 156s if len(__pycitems)==0: 156s __pydummy = ciffile['_model_site.label'] 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('After category creation, names in cat ->' + repr(__pycitems)) 156s 156s __loop_range2 = range(len(ciffile[__pycitems[0]])) 156s for j in __loop_range2: 156s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 156s continue 156s 156s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 156s 156s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 156s continue 156s 156s 156s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 156s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 156s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 156s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 156s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 156s 156s 156s 156s 156s 156s 156s Target id: _cell.reciprocal_length_c 156s Target id: _model_site.cartn_xyz 156s Found explicit loop category alias: m for model_site 156s Target id: _atom_type.key 156s Target id: _atom_site.fract_xyz 156s Found explicit loop category alias: a for atom_site 156s Target id: _cell.reciprocal_length_a 156s Target id: _geom_contact.distance 156s Found explicit loop category alias: c for geom_contact 156s Found category used as item tag: subscribing 156s Set sub_subject to atom_site 156s Target id: _atom_sites_cartn_transform.mat_12 156s Target id: _display_colour.rgb 156s Found explicit loop category alias: c for display_colour 156s Target id: _space_group_symop.seitz_matrix 156s Target id: _exptl_crystal.density_diffrn 156s Target id: atom_type 156s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 156s typelist = list() 156s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 156s print('names in cat = %s' % repr(__pyallitems)) 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('names in cat -> %s' % repr(__pycitems)) 156s if len(__pycitems)==0: 156s __pydummy = ciffile['_atom_site.label'] 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('After category creation, names in cat ->' + repr(__pycitems)) 156s 156s __loop_range1 = range(len(ciffile[__pycitems[0]])) 156s for __pi1 in __loop_range1: 156s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 156s if type not in typelist: 156s typelist = drel_runtime.aug_append(typelist,type) 156s 156s 156s 156s for type in copy(typelist): 156s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 156s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 156s 156s 156s 156s Target id: _diffrn_reflns.limit_max 156s Found explicit loop category alias: t for diffrn_reflns 156s Target id: _cell.metric_tensor 156s Found explicit loop category alias: c for cell 156s Target id: _atom_type_scat.dispersion_imag 156s Found explicit loop category alias: q for atom_type_scat 156s Target id: _diffrn_reflns_transf_matrix.tij 156s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 156s Target id: _model_site.fract_xyz 156s Found explicit loop category alias: m for model_site 156s Found category used as item tag: subscribing 156s Set sub_subject to atom_site 156s Target id: _model_site.adp_eigen_system 156s Target id: _atom_type_scat.dispersion_real 156s Found explicit loop category alias: q for atom_type_scat 156s Target id: _atom_type.radius_contact 156s Target id: _atom_sites_cartn_transform.matrix 156s Target id: _cell.vector_c 156s Target id: _refln.phase_calc 156s Target id: _geom_hbond.angle_dha 156s Found explicit loop category alias: a for geom_hbond 156s Found category used as item tag: subscribing 156s Set sub_subject to atom_site 156s Target id: geom_torsion 156s Syntax error at position 1410, line 139025 token =, value = 156s Surrounding text: .atom_site_label_1 = m1.label 156s .atom_site_label_2 *= m2.label 156s .atom_site_label_3 = m3.label 156s 156s Syntax error in method for geom_torsion; leaving as is 156s ("", 'SyntaxError()') 156s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 156s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 156s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 156s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 156s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 156s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 156s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 156s tok = call_errorfunc(self.errorfunc, errtoken, self) 156s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 156s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 156s r = errorfunc(token) 156s ^^^^^^^^^^^^^^^^ 156s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 156s raise SyntaxError 156s None 156s Target id: _cell.reciprocal_vector_a 156s Found explicit loop category alias: c for cell 156s Target id: _refine_diff.density_rms 156s Target id: _refln.f_squared_meas 156s Target id: _space_group_symop.rt 156s Target id: _cell.reciprocal_metric_tensor 156s Found explicit loop category alias: c for cell 156s Target id: _atom_site.site_symmetry_multiplicity 156s Found explicit loop category alias: a for atom_site 156s Target id: _atom_site.cartn_xyz 156s Found explicit loop category alias: a for atom_site 156s Target id: _atom_site.tensor_beta 156s Found explicit loop category alias: a for atom_site 156s Target id: _diffrn_orient_matrix.ubij 156s Found explicit loop category alias: o for diffrn_orient_matrix 156s Target id: _space_group.crystal_system 156s Target id: _cell.reciprocal_vector_c 156s Found explicit loop category alias: c for cell 156s Target id: _space_group_symop.t 156s Target id: _refln.f_squared_meas_su 156s Target id: _atom_sites_cartn_transform.mat_11 156s Target id: _atom_sites_cartn_transform.mat_21 156s Target id: _refine_ls.r_factor_all 156s Target id: _reflns.limit_min 156s Found explicit loop category alias: t for reflns 156s Target id: _refine_diff.density_max 156s Target id: _atom_sites_cartn_transform.mat_33 156s Target id: _diffrn_reflns.limit_min 156s Found explicit loop category alias: t for diffrn_reflns 156s Target id: _atom_sites_cartn_transform.mat_13 156s Target id: _space_group.multiplicity 156s Target id: _model_site.radius_bond 156s Found explicit loop category alias: m for model_site 156s Found category used as item tag: subscribing 156s Set sub_subject to atom_type 156s Target id: _cell.atomic_mass 156s Target id: _refln.sin_theta_over_lambda 156s Found explicit loop category alias: r for refln 156s Target id: _atom_site_aniso.matrix_u 156s Found explicit loop category alias: a for atom_site_aniso 156s Target id: _refln.f_squared_calc 156s Target id: _diffrn_orient_refln.hkl 156s Found explicit loop category alias: a for diffrn_orient_refln 156s Target id: _atom_site_aniso.type_symbol 156s Target id: _cell.reciprocal_length_b 156s Target id: _atom_sites_fract_transform.matrix 156s Found explicit loop category alias: a for atom_sites_fract_transform 156s Target id: _geom_hbond.distance_da 156s Found explicit loop category alias: g for geom_hbond 156s Found category used as item tag: subscribing 156s Set sub_subject to atom_site 156s Found category used as item tag: subscribing 156s Set sub_subject to atom_site 156s Target id: _atom_sites_cartn_transform.mat_22 156s Target id: _exptl_crystal_face.hkl 156s Found explicit loop category alias: f for exptl_crystal_face 156s Target id: _cell.reciprocal_vector_b 156s Found explicit loop category alias: c for cell 156s Target id: _refln.d_spacing 156s Target id: model_site 156s Found category used as item tag: subscribing 156s Set sub_subject to atom_type 156s Found category used as item tag: subscribing 156s Set sub_subject to atom_type 156s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 156s atomlist = list() 156s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 156s print('names in cat = %s' % repr(__pyallitems)) 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('names in cat -> %s' % repr(__pycitems)) 156s if len(__pycitems)==0: 156s __pydummy = ciffile['_atom_site.label'] 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('After category creation, names in cat ->' + repr(__pycitems)) 156s 156s __loop_range1 = range(len(ciffile[__pycitems[0]])) 156s for __pi1 in __loop_range1: 156s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 156s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 156s 156s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 156s 156s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 156s 156s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 156s 156s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 156s 156s 156s molelist = list() 156s dmin = ciffile['_geom.bond_distance_min'] 156s m = 0 156s n = 0 156s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 156s if m1!=0: 156s continue 156s 156s m = drel_runtime.aug_add(m,1) 156s 156s n = drel_runtime.aug_add(n,1) 156s 156s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 156s 156s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 156s 156s while True: 156s connect = "no" 156s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 156s if m2!=m: 156s continue 156s 156s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 156s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 156s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 156s print('names in cat = %s' % repr(__pyallitems)) 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('names in cat -> %s' % repr(__pycitems)) 156s if len(__pycitems)==0: 156s __pydummy = ciffile['_space_group_symop.id'] 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('After category creation, names in cat ->' + repr(__pycitems)) 156s 156s __loop_range2 = range(len(ciffile[__pycitems[0]])) 156s for ns in __loop_range2: 156s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 156s bxyz,tran = Closest( axyz,a2,ciffile) 156s 156s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 156s 156s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 156s 156s 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 }"] 156s 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 }'] 156s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 156s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 156s def Symop (n,t,ciffile): 156s d = drel_runtime.drel_add(t,5) 156s 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])) 156s 156s 156s return Symop 156s 156s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 156s def SymKey (s,ciffile): 156s if s=='.': 156s n = 1 156s 156s else: 156s n = int( s[0]) 156s 156s SymKey = n 156s 156s 156s return SymKey 156s 156s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 156s def SymLat (s,ciffile): 156s if s[0]==' ': 156s v = StarList([5,5,5]) 156s 156s else: 156s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 156s 156s SymLat = numpy.subtract(v,5) 156s 156s 156s return SymLat 156s 156s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 156s def Closest (v,w,ciffile): 156s d = numpy.subtract(v,w) 156s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 156s 156s Closest = list( [drel_runtime.drel_add(v,t),t]) 156s 156s 156s return Closest 156s 156s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 156s def AtomType (s,ciffile): 156s m = len( s) 156s n = 1 156s 156s if m>1 and s[1] not in '0123456789': 156s n = 2 156s 156s 156s if m>2 and s[2] in '+-': 156s n = 3 156s 156s 156s if m>3 and s[3] in '+-': 156s n = 4 156s 156s 156s AtomType = s[0:n] 156s 156s 156s return AtomType 156s 156s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 156s def SeitzFromJones (j,ciffile): 156s joneschrs = "123456xyz/,+- " 156s 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') 156s 156s axis = 0 156s 156s sign = 1 156s 156s inum = 0 156s 156s for i in range(0,numpy.subtract(len( j),1)+1,1): 156s c = j[i] 156s if c not in joneschrs: 156s print( 'illegal char in symmetry xyz') 156s 156s 156s if c==' ': 156s continue 156s 156s 156s if c==',': 156s axis = drel_runtime.aug_add(axis,1) 156s inum = 0 156s 156s sign = 1 156s 156s 156s elif c=='+': 156s sign = drel_runtime.drel_dot(+1,1) 156s 156s elif c=='-': 156s sign = drel_runtime.drel_dot(-1,1) 156s 156s elif c=='x': 156s s[axis,0] = sign 156s 156s elif c=='y': 156s s[axis,1] = sign 156s 156s elif c=='z': 156s s[axis,2] = sign 156s 156s else: 156s if inum==0: 156s m = int( c) 156s 156s if inum==1 and c!='/': 156s print( 'illegal num in symmetry xyz') 156s 156s 156s if inum==2: 156s n = int( c) 156s if n==5: 156s print( 'illegal translation in symmetry xyz') 156s 156s 156s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 156s 156s sign = 1 156s 156s 156s 156s inum = drel_runtime.aug_add(inum,1) 156s 156s 156s 156s 156s 156s SeitzFromJones = s 156s 156s 156s return SeitzFromJones 156s 156s Set sub_subject to space_group_symop 156s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 156s def SymEquiv (c,x,ciffile): 156s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 156s 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)) 156s 156s 156s return SymEquiv 157s 157s demo_dic0.1.1 is a DDLm dictionary 157s Import mode All applied to following frames 157s [] 157s Loopable cats:['diffrn_scan_simple_frames', 'array_structure_list', 'diffrn_detector_element', 'full_frame', 'simple_array_axis', 'diffrn_detector_monolithic', 'diffrn_detector', 'scan_array_data', 'diffrn_data_frame', 'diffrn_scan_axis', 'diffrn_refln', 'diffrn_scan', 'diffrn_measurement', 'detector_axis', 'array_intensities', 'diffrn_scan_frame', 'goniometer_axis', 'diffrn_measurement_axis', 'diffrn_radiation_wavelength', 'diffrn_scan_simple', 'array_structure_list_section', 'diffrn_radiation', 'simple_data_axis', 'diffrn_scan_frame_axis', 'array_data', 'array_structure_list_axis', 'diffrn_scan_frame_monitor', 'array_structure', 'diffrn_detector_axis', 'diffrn_detector_monolithic_element', 'axis', 'array_element_size'] 157s Expansion list:{} 157s Expansion cat/obj values: {} 157s Keys for categories{'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'detector_axis': [['_detector_axis.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'axis': [['_axis.id', '_axis.equipment']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']]} 157s Doing full dictionary initialisation 157s Target id: diffrn_scan_simple_frames 157s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 157s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_scan_array_data.scan_id'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range1 = range(len(ciffile[__pycitems[0]])) 157s for __pi1 in __loop_range1: 157s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 157s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 157s __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)]]}) 157s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 157s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 157s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 157s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 157s __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))])]}) 157s 157s 157s 157s 157s Target id: _diffrn_detector_element.key 157s Target id: _diffrn_scan.frame_id_start 157s Found explicit loop category alias: ds for diffrn_scan 157s Target id: _axis.key 157s Target id: _axis.offset_convention2 157s Target id: simple_array_axis 157s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 157s seen_sets = list() 157s seen_axes = list() 157s coupled_sets = list() 157s __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range1 = range(len(ciffile[__pycitems[0]])) 157s for __pi1 in __loop_range1: 157s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 157s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 157s 157s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 157s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 157s 157s else: 157s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 157s 157s 157s 157s coupled_axes = list() 157s __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range2 = range(len(ciffile[__pycitems[0]])) 157s for __pi2 in __loop_range2: 157s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 157s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 157s 157s 157s __pyallitems = {'_axis.id', '_axis.system', '_axis.offset[3]', '_axis.type', '_axis.rotation_axis', '_axis.vector[1]', '_axis.offset[2]', '_axis.depends_on', '_axis.offset_convention2', '_axis.rotation', '_axis.equipment_component', '_axis.offset', '_axis.vector', '_axis.equipment', '_axis.offset[1]', '_axis.vector[3]', '_axis.key', '_axis.vector_convention2', '_axis.vector[2]'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_axis.id'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range2 = range(len(ciffile[__pycitems[0]])) 157s for __pi2 in __loop_range2: 157s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 157s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 157s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 157s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 157s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 157s 157s 157s 157s 157s Target id: _axis.offset 157s Target id: scan_array_data 157s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 157s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range1 = range(len(ciffile[__pycitems[0]])) 157s for __pi1 in __loop_range1: 157s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 157s 157s 157s 157s Target id: _diffrn_data_frame.detector_element_key 157s Target id: _full_frame.scan_id 157s Target id: _diffrn_scan_simple.axis_id 157s Found explicit loop category alias: dss for diffrn_scan_simple 157s Target id: _axis.vector[2] 157s Target id: _array_structure_list.id 157s Target id: diffrn_scan_frame 157s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 157s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 157s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 157s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 157s 157s 157s 157s Target id: _full_frame.frame_id 157s Target id: simple_data_axis 157s Set sub_subject to diffrn_scan 157s Set sub_subject to full_frame 157s Set sub_subject to diffrn_scan_simple 157s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 157s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_scan_array_data.scan_id'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range1 = range(len(ciffile[__pycitems[0]])) 157s for __pi1 in __loop_range1: 157s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 157s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 157s 157s frame_key = StarList([scan_id,one_frame_id]) 157s 157s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 157s 157s maxprec = 0 157s 157s __pyallitems = {'_array_structure_list.id', '_array_structure_list.dimension', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.axis_set_id'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_array_structure_list.array_id'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range2 = range(len(ciffile[__pycitems[0]])) 157s for __pi2 in __loop_range2: 157s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 157s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 157s precedence = ciffile["_array_structure_list.precedence"][__pi2] 157s 157s maxprec = max( StarList([maxprec,precedence])) 157s 157s __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range3 = range(len(ciffile[__pycitems[0]])) 157s for __pi3 in __loop_range3: 157s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 157s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 157s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 157s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 157s 157s 157s 157s 157s 157s 157s 157s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 157s __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')]}) 157s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 157s 157s 157s 157s 157s Target id: _array_structure_list_axis.id 157s Target id: _axis.vector 157s Target id: _diffrn_scan.number_of_detectors 157s Target id: array_data 157s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 157s __pyallitems = {'_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range2 = range(len(ciffile[__pycitems[0]])) 157s for __pi2 in __loop_range2: 157s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 157s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 157s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 157s 157s 157s 157s 157s Target id: _axis.vector[1] 157s Target id: _diffrn_data_frame.key 157s Found explicit loop category alias: ddf for diffrn_data_frame 157s Target id: _diffrn_detector_monolithic_element.key 157s Target id: _axis.vector[3] 157s Target id: _simple_array_axis.vector_convention2 157s Found explicit loop category alias: saa for simple_array_axis 157s Target id: _full_frame.id 157s Target id: _simple_array_axis.offset_convention2 157s Found explicit loop category alias: saa for simple_array_axis 157s Target id: _diffrn_detector.number_of_elements 157s Found explicit loop category alias: dd for diffrn_detector 157s Target id: _scan_array_data.array_data 157s Found explicit loop category alias: sad for scan_array_data 157s Set sub_subject to diffrn_scan 157s Set sub_subject to diffrn_scan_frame 157s Set sub_subject to full_frame 157s Set sub_subject to array_data 157s Target id: _diffrn_scan_axis.key 157s Target id: _diffrn_scan.number_of_scanned_axes 157s Found explicit loop category alias: ds for diffrn_scan 157s Target id: _diffrn_scan_frame.key 157s Target id: _diffrn_scan_simple_frames.id 157s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 157s Target id: _axis.vector_convention2 157s All recursive calls will set allow_defaults to False 157s Recursion watch: call stack: ['_diffrn_data_frame.key'] 157s Aliases for _diffrn_data_frame.key: [] 157s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 157s Using _full_frame.id to populate _diffrn_data_frame.key 157s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 157s Source dataname set: {'scan_id', 'frame_id', 'id', 'array_id', 'detector_element_id', 'binary_id', 'detector_element_key'} 157s Target dataname set: {'scan_id', 'id', 'key', 'array_section_id', 'array_id', 'detector_element_id', 'center_units', 'center_fast', 'binary_id', 'detector_element_key', 'center_slow', 'details', 'detector_id'} 157s Projecting through following datanames from full_frame to diffrn_data_frame{'scan_id', 'array_id', 'detector_element_id', 'binary_id'} 157s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 157s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 157s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 157s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 157s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5']} 157s Adding _diffrn_data_frame.key, found pre-existing names: [] 157s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 157s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 157s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 157s 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']} 157s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.key'] 157s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 157s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 157s 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.scan_id']} 157s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.key'] 157s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 157s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 157s 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.scan_id', '_diffrn_data_frame.array_id']} 157s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.key'] 157s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 157s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 157s 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.scan_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id']} 157s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.key'] 157s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 157s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 158s 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.scan_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id']}. 158s Fixing item order for ['_diffrn_data_frame.key'] 158s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5']} 158s Set _diffrn_data_frame.key to derived value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 158s CIF_CORE3.0.06 is a DDLm dictionary 158s Import mode All applied to following frames 158s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 158s COM_VAL1.4.05 is a DDLm dictionary 158s Import mode All applied to following frames 158s [] 158s Loopable cats:[] 158s Expansion list:{} 158s Expansion cat/obj values: {} 158s Keys for categories{} 158s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 158s TEMPL_ATTR1.4.08 is a DDLm dictionary 158s Import mode All applied to following frames 158s [] 158s Loopable cats:[] 158s Expansion list:{} 158s Expansion cat/obj values: {} 158s Keys for categories{} 158s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 158s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 158s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 158s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 158s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 158s Doing full dictionary initialisation 158s Target id: _geom_angle.value 158s Found explicit loop category alias: a for geom_angle 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_site 158s Target id: _refine_diff.density_min 158s Target id: _refln.a_meas 158s Target id: geom_angle 158s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 158s dmin = ciffile['_geom.bond_distance_min'] 158s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 158s print('names in cat = %s' % repr(__pyallitems)) 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('names in cat -> %s' % repr(__pycitems)) 158s if len(__pycitems)==0: 158s __pydummy = ciffile['_model_site.label'] 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('After category creation, names in cat ->' + repr(__pycitems)) 158s 158s __loop_range1 = range(len(ciffile[__pycitems[0]])) 158s for i in __loop_range1: 158s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 158s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 158s print('names in cat = %s' % repr(__pyallitems)) 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('names in cat -> %s' % repr(__pycitems)) 158s if len(__pycitems)==0: 158s __pydummy = ciffile['_model_site.label'] 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('After category creation, names in cat ->' + repr(__pycitems)) 158s 158s __loop_range2 = range(len(ciffile[__pycitems[0]])) 158s for j in __loop_range2: 158s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 158s continue 158s 158s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 158s 158s d1 = numpy.linalg.norm( v1) 158s 158s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 158s continue 158s 158s 158s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 158s 158s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 158s print('names in cat = %s' % repr(__pyallitems)) 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('names in cat -> %s' % repr(__pycitems)) 158s if len(__pycitems)==0: 158s __pydummy = ciffile['_model_site.label'] 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('After category creation, names in cat ->' + repr(__pycitems)) 158s 158s __loop_range3 = range(len(ciffile[__pycitems[0]])) 158s __loop_range3 = [a for a in __loop_range3 if a > j] 158s for k in __loop_range3: 158s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 158s continue 158s 158s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 158s 158s d2 = numpy.linalg.norm( v2) 158s 158s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 158s continue 158s 158s 158s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 158s 158s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 158s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 158s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 158s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 158s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 158s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 158s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 158s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 158s 158s 158s 158s 158s 158s 158s 158s 158s Target id: _atom_type_scat.dispersion 158s Found explicit loop category alias: s for atom_type_scat 158s Target id: _cell.convert_uij_to_betaij 158s Found explicit loop category alias: c for cell 158s Target id: _space_group_symop.r 158s Target id: _atom_sites_cartn_transform.mat_23 158s Target id: _atom_sites_cartn_transform.mat_31 158s Target id: _refln.b_meas 158s Target id: _atom_type_scat.cromer_mann_coeffs 158s Found explicit loop category alias: t for atom_type_scat 158s Target id: geom_contact 158s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 158s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 158s print('names in cat = %s' % repr(__pyallitems)) 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('names in cat -> %s' % repr(__pycitems)) 158s if len(__pycitems)==0: 158s __pydummy = ciffile['_model_site.label'] 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('After category creation, names in cat ->' + repr(__pycitems)) 158s 158s __loop_range1 = range(len(ciffile[__pycitems[0]])) 158s for __pi1 in __loop_range1: 158s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 158s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 158s 158s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 158s print('names in cat = %s' % repr(__pyallitems)) 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('names in cat -> %s' % repr(__pycitems)) 158s if len(__pycitems)==0: 158s __pydummy = ciffile['_model_site.label'] 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('After category creation, names in cat ->' + repr(__pycitems)) 158s 158s __loop_range2 = range(len(ciffile[__pycitems[0]])) 158s for __pi2 in __loop_range2: 158s if ciffile["_model_site.symop"][__pi2]!='1_555': 158s continue 158s 158s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 158s 158s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 158s 158s label = ciffile["_model_site.label"][__pi2] 158s 158s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 158s print('names in cat = %s' % repr(__pyallitems)) 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('names in cat -> %s' % repr(__pycitems)) 158s if len(__pycitems)==0: 158s __pydummy = ciffile['_space_group_symop.id'] 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('After category creation, names in cat ->' + repr(__pycitems)) 158s 158s __loop_range3 = range(len(ciffile[__pycitems[0]])) 158s for ns in __loop_range3: 158s 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]) 158s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 158s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 158s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 158s tran = list( StarList([i,j,k])) 158s bxyz = drel_runtime.drel_add(axyz,tran) 158s 158s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 158s 158s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 158s 158s if dradc: 158s continue 158s 158s 158s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 158s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 158s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 158s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 158s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 158s 158s 158s 158s 158s 158s 158s 158s 158s 158s 158s 158s 158s Target id: _refln.f_meas 158s Target id: _atom_type_scat.hi_ang_fox_coeffs 158s Found explicit loop category alias: t for atom_type_scat 158s Target id: _geom_hbond.distance_ha 158s Found explicit loop category alias: g for geom_hbond 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_site 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_site 158s Target id: _model_site.radius_contact 158s Found explicit loop category alias: m for model_site 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_type 158s Target id: _refln.hkl 158s Found explicit loop category alias: r for refln 158s Target id: _refln.form_factor_table 158s Found explicit loop category alias: r for refln 158s Target id: _atom_sites_fract_transform.vector 158s Found explicit loop category alias: t for atom_sites_fract_transform 158s Target id: _refln.f_complex 158s Found explicit loop category alias: r for refln 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_type_scat 158s Target id: _refln.a_calc 158s Target id: _refine_ls.f_calc_precision 158s Target id: _refln.f_calc 158s Target id: _cell_measurement_refln.hkl 158s Found explicit loop category alias: c for cell_measurement_refln 158s Target id: _cell.reciprocal_orthogonal_matrix 158s Target id: _cell.vector_b 158s Target id: _diffrn_standard_refln.hkl 158s Found explicit loop category alias: d for diffrn_standard_refln 158s Target id: _diffrn_refln.hkl 158s Found explicit loop category alias: a for diffrn_refln 158s Target id: _atom_sites_cartn_transform.vector 158s Target id: _atom_site.type_symbol 158s Target id: _cell.reciprocal_angle_alpha 158s Found explicit loop category alias: c for cell 158s Target id: _model_site.adp_matrix_beta 158s Found explicit loop category alias: m for model_site 158s Set sub_subject to atom_site 158s Set sub_subject to space_group_symop 158s Target id: _cell.convert_uiso_to_uij 158s Found explicit loop category alias: c for cell 158s Target id: _atom_sites_cartn_transform.mat_32 158s Target id: _atom_site_aniso.matrix_b 158s Found explicit loop category alias: a for atom_site_aniso 158s Target id: geom_bond 158s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 158s dmin = ciffile['_geom.bond_distance_min'] 158s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 158s print('names in cat = %s' % repr(__pyallitems)) 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('names in cat -> %s' % repr(__pycitems)) 158s if len(__pycitems)==0: 158s __pydummy = ciffile['_model_site.label'] 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('After category creation, names in cat ->' + repr(__pycitems)) 158s 158s __loop_range1 = range(len(ciffile[__pycitems[0]])) 158s for i in __loop_range1: 158s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 158s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 158s print('names in cat = %s' % repr(__pyallitems)) 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('names in cat -> %s' % repr(__pycitems)) 158s if len(__pycitems)==0: 158s __pydummy = ciffile['_model_site.label'] 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('After category creation, names in cat ->' + repr(__pycitems)) 158s 158s __loop_range2 = range(len(ciffile[__pycitems[0]])) 158s for j in __loop_range2: 158s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 158s continue 158s 158s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 158s 158s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 158s continue 158s 158s 158s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 158s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 158s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 158s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 158s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 158s 158s 158s 158s 158s 158s 158s Target id: _cell.reciprocal_length_c 158s Target id: _model_site.cartn_xyz 158s Found explicit loop category alias: m for model_site 158s Target id: _atom_type.key 158s Target id: _atom_site.fract_xyz 158s Found explicit loop category alias: a for atom_site 158s Target id: _cell.reciprocal_length_a 158s Target id: _geom_contact.distance 158s Found explicit loop category alias: c for geom_contact 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_site 158s Target id: _atom_sites_cartn_transform.mat_12 158s Target id: _display_colour.rgb 158s Found explicit loop category alias: c for display_colour 158s Target id: _space_group_symop.seitz_matrix 158s Target id: _exptl_crystal.density_diffrn 158s Target id: atom_type 158s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 158s typelist = list() 158s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 158s print('names in cat = %s' % repr(__pyallitems)) 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('names in cat -> %s' % repr(__pycitems)) 158s if len(__pycitems)==0: 158s __pydummy = ciffile['_atom_site.label'] 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('After category creation, names in cat ->' + repr(__pycitems)) 158s 158s __loop_range1 = range(len(ciffile[__pycitems[0]])) 158s for __pi1 in __loop_range1: 158s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 158s if type not in typelist: 158s typelist = drel_runtime.aug_append(typelist,type) 158s 158s 158s 158s for type in copy(typelist): 158s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 158s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 158s 158s 158s 158s Target id: _diffrn_reflns.limit_max 158s Found explicit loop category alias: t for diffrn_reflns 158s Target id: _cell.metric_tensor 158s Found explicit loop category alias: c for cell 158s Target id: _atom_type_scat.dispersion_imag 158s Found explicit loop category alias: q for atom_type_scat 158s Target id: _diffrn_reflns_transf_matrix.tij 158s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 158s Target id: _model_site.fract_xyz 158s Found explicit loop category alias: m for model_site 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_site 158s Target id: _model_site.adp_eigen_system 158s Target id: _atom_type_scat.dispersion_real 158s Found explicit loop category alias: q for atom_type_scat 158s Target id: _atom_type.radius_contact 158s Target id: _atom_sites_cartn_transform.matrix 158s Target id: _cell.vector_c 158s Target id: _refln.phase_calc 158s Target id: _geom_hbond.angle_dha 158s Found explicit loop category alias: a for geom_hbond 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_site 158s Target id: geom_torsion 158s Syntax error at position 1410, line 145746 token =, value = 158s Surrounding text: .atom_site_label_1 = m1.label 158s .atom_site_label_2 *= m2.label 158s .atom_site_label_3 = m3.label 158s 158s Syntax error in method for geom_torsion; leaving as is 158s ("", 'SyntaxError()') 158s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 158s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 158s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 158s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 158s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 158s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 158s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 158s tok = call_errorfunc(self.errorfunc, errtoken, self) 158s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 158s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 158s r = errorfunc(token) 158s ^^^^^^^^^^^^^^^^ 158s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 158s raise SyntaxError 158s None 158s Target id: _cell.reciprocal_vector_a 158s Found explicit loop category alias: c for cell 158s Target id: _refine_diff.density_rms 158s Target id: _refln.f_squared_meas 158s Target id: _space_group_symop.rt 158s Target id: _cell.reciprocal_metric_tensor 158s Found explicit loop category alias: c for cell 158s Target id: _atom_site.site_symmetry_multiplicity 158s Found explicit loop category alias: a for atom_site 158s Target id: _atom_site.cartn_xyz 158s Found explicit loop category alias: a for atom_site 158s Target id: _atom_site.tensor_beta 158s Found explicit loop category alias: a for atom_site 158s Target id: _diffrn_orient_matrix.ubij 158s Found explicit loop category alias: o for diffrn_orient_matrix 158s Target id: _space_group.crystal_system 158s Target id: _cell.reciprocal_vector_c 158s Found explicit loop category alias: c for cell 158s Target id: _space_group_symop.t 158s Target id: _refln.f_squared_meas_su 158s Target id: _atom_sites_cartn_transform.mat_11 158s Target id: _atom_sites_cartn_transform.mat_21 158s Target id: _refine_ls.r_factor_all 158s Target id: _reflns.limit_min 158s Found explicit loop category alias: t for reflns 158s Target id: _refine_diff.density_max 158s Target id: _atom_sites_cartn_transform.mat_33 158s Target id: _diffrn_reflns.limit_min 158s Found explicit loop category alias: t for diffrn_reflns 158s Target id: _atom_sites_cartn_transform.mat_13 158s Target id: _space_group.multiplicity 158s Target id: _model_site.radius_bond 158s Found explicit loop category alias: m for model_site 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_type 158s Target id: _cell.atomic_mass 158s Target id: _refln.sin_theta_over_lambda 158s Found explicit loop category alias: r for refln 158s Target id: _atom_site_aniso.matrix_u 158s Found explicit loop category alias: a for atom_site_aniso 158s Target id: _refln.f_squared_calc 158s Target id: _diffrn_orient_refln.hkl 158s Found explicit loop category alias: a for diffrn_orient_refln 158s Target id: _atom_site_aniso.type_symbol 158s Target id: _cell.reciprocal_length_b 158s Target id: _atom_sites_fract_transform.matrix 158s Found explicit loop category alias: a for atom_sites_fract_transform 158s Target id: _geom_hbond.distance_da 158s Found explicit loop category alias: g for geom_hbond 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_site 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_site 158s Target id: _atom_sites_cartn_transform.mat_22 158s Target id: _exptl_crystal_face.hkl 158s Found explicit loop category alias: f for exptl_crystal_face 158s Target id: _cell.reciprocal_vector_b 158s Found explicit loop category alias: c for cell 158s Target id: _refln.d_spacing 158s Target id: model_site 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_type 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_type 158s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 158s atomlist = list() 158s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 158s print('names in cat = %s' % repr(__pyallitems)) 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('names in cat -> %s' % repr(__pycitems)) 158s if len(__pycitems)==0: 158s __pydummy = ciffile['_atom_site.label'] 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('After category creation, names in cat ->' + repr(__pycitems)) 158s 158s __loop_range1 = range(len(ciffile[__pycitems[0]])) 158s for __pi1 in __loop_range1: 158s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 158s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 158s 158s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 158s 158s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 158s 158s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 158s 158s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 158s 158s 158s molelist = list() 158s dmin = ciffile['_geom.bond_distance_min'] 158s m = 0 158s n = 0 158s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 158s if m1!=0: 158s continue 158s 158s m = drel_runtime.aug_add(m,1) 158s 158s n = drel_runtime.aug_add(n,1) 158s 158s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 158s 158s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 158s 158s while True: 158s connect = "no" 158s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 158s if m2!=m: 158s continue 158s 158s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 158s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 158s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 158s print('names in cat = %s' % repr(__pyallitems)) 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('names in cat -> %s' % repr(__pycitems)) 158s if len(__pycitems)==0: 158s __pydummy = ciffile['_space_group_symop.id'] 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('After category creation, names in cat ->' + repr(__pycitems)) 158s 158s __loop_range2 = range(len(ciffile[__pycitems[0]])) 158s for ns in __loop_range2: 158s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 158s bxyz,tran = Closest( axyz,a2,ciffile) 158s 158s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 158s 158s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 158s 158s 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 }"] 159s 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 }'] 159s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 159s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 159s def Symop (n,t,ciffile): 159s d = drel_runtime.drel_add(t,5) 159s 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])) 159s 159s 159s return Symop 159s 159s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 159s def SymKey (s,ciffile): 159s if s=='.': 159s n = 1 159s 159s else: 159s n = int( s[0]) 159s 159s SymKey = n 159s 159s 159s return SymKey 159s 159s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 159s def SymLat (s,ciffile): 159s if s[0]==' ': 159s v = StarList([5,5,5]) 159s 159s else: 159s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 159s 159s SymLat = numpy.subtract(v,5) 159s 159s 159s return SymLat 159s 159s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 159s def Closest (v,w,ciffile): 159s d = numpy.subtract(v,w) 159s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 159s 159s Closest = list( [drel_runtime.drel_add(v,t),t]) 159s 159s 159s return Closest 159s 159s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 159s def AtomType (s,ciffile): 159s m = len( s) 159s n = 1 159s 159s if m>1 and s[1] not in '0123456789': 159s n = 2 159s 159s 159s if m>2 and s[2] in '+-': 159s n = 3 159s 159s 159s if m>3 and s[3] in '+-': 159s n = 4 159s 159s 159s AtomType = s[0:n] 159s 159s 159s return AtomType 159s 159s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 159s def SeitzFromJones (j,ciffile): 159s joneschrs = "123456xyz/,+- " 159s 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') 159s 159s axis = 0 159s 159s sign = 1 159s 159s inum = 0 159s 159s for i in range(0,numpy.subtract(len( j),1)+1,1): 159s c = j[i] 159s if c not in joneschrs: 159s print( 'illegal char in symmetry xyz') 159s 159s 159s if c==' ': 159s continue 159s 159s 159s if c==',': 159s axis = drel_runtime.aug_add(axis,1) 159s inum = 0 159s 159s sign = 1 159s 159s 159s elif c=='+': 159s sign = drel_runtime.drel_dot(+1,1) 159s 159s elif c=='-': 159s sign = drel_runtime.drel_dot(-1,1) 159s 159s elif c=='x': 159s s[axis,0] = sign 159s 159s elif c=='y': 159s s[axis,1] = sign 159s 159s elif c=='z': 159s s[axis,2] = sign 159s 159s else: 159s if inum==0: 159s m = int( c) 159s 159s if inum==1 and c!='/': 159s print( 'illegal num in symmetry xyz') 159s 159s 159s if inum==2: 159s n = int( c) 159s if n==5: 159s print( 'illegal translation in symmetry xyz') 159s 159s 159s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 159s 159s sign = 1 159s 159s 159s 159s inum = drel_runtime.aug_add(inum,1) 159s 159s 159s 159s 159s 159s SeitzFromJones = s 159s 159s 159s return SeitzFromJones 159s 159s Set sub_subject to space_group_symop 159s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 159s def SymEquiv (c,x,ciffile): 159s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 159s 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)) 159s 159s 159s return SymEquiv 159s 159s demo_dic0.1.1 is a DDLm dictionary 159s Import mode All applied to following frames 159s [] 159s Loopable cats:['diffrn_scan_simple_frames', 'array_structure_list', 'diffrn_detector_element', 'full_frame', 'simple_array_axis', 'diffrn_detector_monolithic', 'diffrn_detector', 'scan_array_data', 'diffrn_data_frame', 'diffrn_scan_axis', 'diffrn_refln', 'diffrn_scan', 'diffrn_measurement', 'detector_axis', 'array_intensities', 'diffrn_scan_frame', 'goniometer_axis', 'diffrn_measurement_axis', 'diffrn_radiation_wavelength', 'diffrn_scan_simple', 'array_structure_list_section', 'diffrn_radiation', 'simple_data_axis', 'diffrn_scan_frame_axis', 'array_data', 'array_structure_list_axis', 'diffrn_scan_frame_monitor', 'array_structure', 'diffrn_detector_axis', 'diffrn_detector_monolithic_element', 'axis', 'array_element_size'] 159s Expansion list:{} 159s Expansion cat/obj values: {} 159s Keys for categories{'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'detector_axis': [['_detector_axis.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'axis': [['_axis.id', '_axis.equipment']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']]} 159s Doing full dictionary initialisation 159s Target id: diffrn_scan_simple_frames 159s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 159s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_scan_array_data.scan_id'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range1 = range(len(ciffile[__pycitems[0]])) 159s for __pi1 in __loop_range1: 159s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 159s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 159s __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)]]}) 159s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 159s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 159s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 159s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 159s __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))])]}) 159s 159s 159s 159s 159s Target id: _diffrn_detector_element.key 159s Target id: _diffrn_scan.frame_id_start 159s Found explicit loop category alias: ds for diffrn_scan 159s Target id: _axis.key 159s Target id: _axis.offset_convention2 159s Target id: simple_array_axis 159s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 159s seen_sets = list() 159s seen_axes = list() 159s coupled_sets = list() 159s __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range1 = range(len(ciffile[__pycitems[0]])) 159s for __pi1 in __loop_range1: 159s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 159s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 159s 159s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 159s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 159s 159s else: 159s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 159s 159s 159s 159s coupled_axes = list() 159s __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range2 = range(len(ciffile[__pycitems[0]])) 159s for __pi2 in __loop_range2: 159s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 159s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 159s 159s 159s __pyallitems = {'_axis.id', '_axis.system', '_axis.offset[3]', '_axis.type', '_axis.rotation_axis', '_axis.vector[1]', '_axis.offset[2]', '_axis.depends_on', '_axis.offset_convention2', '_axis.rotation', '_axis.equipment_component', '_axis.offset', '_axis.vector', '_axis.equipment', '_axis.offset[1]', '_axis.vector[3]', '_axis.key', '_axis.vector_convention2', '_axis.vector[2]'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_axis.id'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range2 = range(len(ciffile[__pycitems[0]])) 159s for __pi2 in __loop_range2: 159s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 159s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 159s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 159s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 159s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 159s 159s 159s 159s 159s Target id: _axis.offset 159s Target id: scan_array_data 159s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 159s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range1 = range(len(ciffile[__pycitems[0]])) 159s for __pi1 in __loop_range1: 159s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 159s 159s 159s 159s Target id: _diffrn_data_frame.detector_element_key 159s Target id: _full_frame.scan_id 159s Target id: _diffrn_scan_simple.axis_id 159s Found explicit loop category alias: dss for diffrn_scan_simple 159s Target id: _axis.vector[2] 159s Target id: _array_structure_list.id 159s Target id: diffrn_scan_frame 159s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 159s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 159s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 159s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 159s 159s 159s 159s Target id: _full_frame.frame_id 159s Target id: simple_data_axis 159s Set sub_subject to diffrn_scan 159s Set sub_subject to full_frame 159s Set sub_subject to diffrn_scan_simple 159s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 159s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_scan_array_data.scan_id'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range1 = range(len(ciffile[__pycitems[0]])) 159s for __pi1 in __loop_range1: 159s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 159s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 159s 159s frame_key = StarList([scan_id,one_frame_id]) 159s 159s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 159s 159s maxprec = 0 159s 159s __pyallitems = {'_array_structure_list.id', '_array_structure_list.dimension', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.axis_set_id'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_array_structure_list.array_id'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range2 = range(len(ciffile[__pycitems[0]])) 159s for __pi2 in __loop_range2: 159s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 159s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 159s precedence = ciffile["_array_structure_list.precedence"][__pi2] 159s 159s maxprec = max( StarList([maxprec,precedence])) 159s 159s __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range3 = range(len(ciffile[__pycitems[0]])) 159s for __pi3 in __loop_range3: 159s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 159s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 159s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 159s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 159s 159s 159s 159s 159s 159s 159s 159s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 159s __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')]}) 159s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 159s 159s 159s 159s 159s Target id: _array_structure_list_axis.id 159s Target id: _axis.vector 159s Target id: _diffrn_scan.number_of_detectors 159s Target id: array_data 159s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 159s __pyallitems = {'_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range2 = range(len(ciffile[__pycitems[0]])) 159s for __pi2 in __loop_range2: 159s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 159s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 159s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 159s 159s 159s 159s 159s Target id: _axis.vector[1] 159s Target id: _diffrn_data_frame.key 159s Found explicit loop category alias: ddf for diffrn_data_frame 159s Target id: _diffrn_detector_monolithic_element.key 159s Target id: _axis.vector[3] 159s Target id: _simple_array_axis.vector_convention2 159s Found explicit loop category alias: saa for simple_array_axis 159s Target id: _full_frame.id 159s Target id: _simple_array_axis.offset_convention2 159s Found explicit loop category alias: saa for simple_array_axis 159s Target id: _diffrn_detector.number_of_elements 159s Found explicit loop category alias: dd for diffrn_detector 159s Target id: _scan_array_data.array_data 159s Found explicit loop category alias: sad for scan_array_data 159s Set sub_subject to diffrn_scan 159s Set sub_subject to diffrn_scan_frame 159s Set sub_subject to full_frame 159s Set sub_subject to array_data 159s Target id: _diffrn_scan_axis.key 159s Target id: _diffrn_scan.number_of_scanned_axes 159s Found explicit loop category alias: ds for diffrn_scan 159s Target id: _diffrn_scan_frame.key 159s Target id: _diffrn_scan_simple_frames.id 159s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 159s Target id: _axis.vector_convention2 159s All recursive calls will set allow_defaults to False 159s Recursion watch: call stack: ['_diffrn_data_frame.binary_id'] 159s Aliases for _diffrn_data_frame.binary_id: [] 159s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 159s Using _full_frame.id to populate _diffrn_data_frame.key 159s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 159s Source dataname set: {'scan_id', 'frame_id', 'id', 'array_id', 'detector_element_id', 'binary_id', 'detector_element_key'} 159s Target dataname set: {'scan_id', 'id', 'key', 'array_section_id', 'array_id', 'detector_element_id', 'center_units', 'center_fast', 'binary_id', 'detector_element_key', 'center_slow', 'details', 'detector_id'} 159s Projecting through following datanames from full_frame to diffrn_data_frame{'scan_id', 'array_id', 'detector_element_id', 'binary_id'} 159s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 159s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 159s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 159s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 159s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5']} 159s Adding _diffrn_data_frame.key, found pre-existing names: [] 159s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 159s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 159s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 159s 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']} 159s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.key'] 159s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 159s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 159s 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.scan_id']}. 159s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.key'] 159s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 159s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 159s 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.scan_id', '_diffrn_data_frame.array_id']} 159s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.key'] 159s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 159s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 159s 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.scan_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id']} 159s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.key'] 159s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 159s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 160s 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.scan_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id']} 160s Fixing item order for ['_diffrn_data_frame.key'] 160s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5']} 160s Set _diffrn_data_frame.binary_id to derived value ['1', '2', '3', '4', '5'] 160s CIF_CORE3.0.06 is a DDLm dictionary 160s Import mode All applied to following frames 160s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 160s COM_VAL1.4.05 is a DDLm dictionary 160s Import mode All applied to following frames 160s [] 160s Loopable cats:[] 160s Expansion list:{} 160s Expansion cat/obj values: {} 160s Keys for categories{} 160s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 160s TEMPL_ATTR1.4.08 is a DDLm dictionary 160s Import mode All applied to following frames 160s [] 160s Loopable cats:[] 160s Expansion list:{} 160s Expansion cat/obj values: {} 160s Keys for categories{} 160s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 160s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 160s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 160s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 160s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 160s Doing full dictionary initialisation 160s Target id: _geom_angle.value 160s Found explicit loop category alias: a for geom_angle 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_site 160s Target id: _refine_diff.density_min 160s Target id: _refln.a_meas 160s Target id: geom_angle 160s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 160s dmin = ciffile['_geom.bond_distance_min'] 160s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 160s print('names in cat = %s' % repr(__pyallitems)) 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('names in cat -> %s' % repr(__pycitems)) 160s if len(__pycitems)==0: 160s __pydummy = ciffile['_model_site.label'] 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('After category creation, names in cat ->' + repr(__pycitems)) 160s 160s __loop_range1 = range(len(ciffile[__pycitems[0]])) 160s for i in __loop_range1: 160s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 160s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 160s print('names in cat = %s' % repr(__pyallitems)) 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('names in cat -> %s' % repr(__pycitems)) 160s if len(__pycitems)==0: 160s __pydummy = ciffile['_model_site.label'] 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('After category creation, names in cat ->' + repr(__pycitems)) 160s 160s __loop_range2 = range(len(ciffile[__pycitems[0]])) 160s for j in __loop_range2: 160s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 160s continue 160s 160s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 160s 160s d1 = numpy.linalg.norm( v1) 160s 160s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 160s continue 160s 160s 160s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 160s 160s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 160s print('names in cat = %s' % repr(__pyallitems)) 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('names in cat -> %s' % repr(__pycitems)) 160s if len(__pycitems)==0: 160s __pydummy = ciffile['_model_site.label'] 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('After category creation, names in cat ->' + repr(__pycitems)) 160s 160s __loop_range3 = range(len(ciffile[__pycitems[0]])) 160s __loop_range3 = [a for a in __loop_range3 if a > j] 160s for k in __loop_range3: 160s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 160s continue 160s 160s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 160s 160s d2 = numpy.linalg.norm( v2) 160s 160s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 160s continue 160s 160s 160s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 160s 160s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 160s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 160s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 160s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 160s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 160s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 160s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 160s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 160s 160s 160s 160s 160s 160s 160s 160s 160s Target id: _atom_type_scat.dispersion 160s Found explicit loop category alias: s for atom_type_scat 160s Target id: _cell.convert_uij_to_betaij 160s Found explicit loop category alias: c for cell 160s Target id: _space_group_symop.r 160s Target id: _atom_sites_cartn_transform.mat_23 160s Target id: _atom_sites_cartn_transform.mat_31 160s Target id: _refln.b_meas 160s Target id: _atom_type_scat.cromer_mann_coeffs 160s Found explicit loop category alias: t for atom_type_scat 160s Target id: geom_contact 160s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 160s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 160s print('names in cat = %s' % repr(__pyallitems)) 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('names in cat -> %s' % repr(__pycitems)) 160s if len(__pycitems)==0: 160s __pydummy = ciffile['_model_site.label'] 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('After category creation, names in cat ->' + repr(__pycitems)) 160s 160s __loop_range1 = range(len(ciffile[__pycitems[0]])) 160s for __pi1 in __loop_range1: 160s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 160s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 160s 160s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 160s print('names in cat = %s' % repr(__pyallitems)) 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('names in cat -> %s' % repr(__pycitems)) 160s if len(__pycitems)==0: 160s __pydummy = ciffile['_model_site.label'] 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('After category creation, names in cat ->' + repr(__pycitems)) 160s 160s __loop_range2 = range(len(ciffile[__pycitems[0]])) 160s for __pi2 in __loop_range2: 160s if ciffile["_model_site.symop"][__pi2]!='1_555': 160s continue 160s 160s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 160s 160s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 160s 160s label = ciffile["_model_site.label"][__pi2] 160s 160s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 160s print('names in cat = %s' % repr(__pyallitems)) 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('names in cat -> %s' % repr(__pycitems)) 160s if len(__pycitems)==0: 160s __pydummy = ciffile['_space_group_symop.id'] 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('After category creation, names in cat ->' + repr(__pycitems)) 160s 160s __loop_range3 = range(len(ciffile[__pycitems[0]])) 160s for ns in __loop_range3: 160s 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]) 160s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 160s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 160s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 160s tran = list( StarList([i,j,k])) 160s bxyz = drel_runtime.drel_add(axyz,tran) 160s 160s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 160s 160s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 160s 160s if dradc: 160s continue 160s 160s 160s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 160s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 160s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 160s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 160s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 160s 160s 160s 160s 160s 160s 160s 160s 160s 160s 160s 160s 160s Target id: _refln.f_meas 160s Target id: _atom_type_scat.hi_ang_fox_coeffs 160s Found explicit loop category alias: t for atom_type_scat 160s Target id: _geom_hbond.distance_ha 160s Found explicit loop category alias: g for geom_hbond 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_site 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_site 160s Target id: _model_site.radius_contact 160s Found explicit loop category alias: m for model_site 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_type 160s Target id: _refln.hkl 160s Found explicit loop category alias: r for refln 160s Target id: _refln.form_factor_table 160s Found explicit loop category alias: r for refln 160s Target id: _atom_sites_fract_transform.vector 160s Found explicit loop category alias: t for atom_sites_fract_transform 160s Target id: _refln.f_complex 160s Found explicit loop category alias: r for refln 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_type_scat 160s Target id: _refln.a_calc 160s Target id: _refine_ls.f_calc_precision 160s Target id: _refln.f_calc 160s Target id: _cell_measurement_refln.hkl 160s Found explicit loop category alias: c for cell_measurement_refln 160s Target id: _cell.reciprocal_orthogonal_matrix 160s Target id: _cell.vector_b 160s Target id: _diffrn_standard_refln.hkl 160s Found explicit loop category alias: d for diffrn_standard_refln 160s Target id: _diffrn_refln.hkl 160s Found explicit loop category alias: a for diffrn_refln 160s Target id: _atom_sites_cartn_transform.vector 160s Target id: _atom_site.type_symbol 160s Target id: _cell.reciprocal_angle_alpha 160s Found explicit loop category alias: c for cell 160s Target id: _model_site.adp_matrix_beta 160s Found explicit loop category alias: m for model_site 160s Set sub_subject to atom_site 160s Set sub_subject to space_group_symop 160s Target id: _cell.convert_uiso_to_uij 160s Found explicit loop category alias: c for cell 160s Target id: _atom_sites_cartn_transform.mat_32 160s Target id: _atom_site_aniso.matrix_b 160s Found explicit loop category alias: a for atom_site_aniso 160s Target id: geom_bond 160s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 160s dmin = ciffile['_geom.bond_distance_min'] 160s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 160s print('names in cat = %s' % repr(__pyallitems)) 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('names in cat -> %s' % repr(__pycitems)) 160s if len(__pycitems)==0: 160s __pydummy = ciffile['_model_site.label'] 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('After category creation, names in cat ->' + repr(__pycitems)) 160s 160s __loop_range1 = range(len(ciffile[__pycitems[0]])) 160s for i in __loop_range1: 160s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 160s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 160s print('names in cat = %s' % repr(__pyallitems)) 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('names in cat -> %s' % repr(__pycitems)) 160s if len(__pycitems)==0: 160s __pydummy = ciffile['_model_site.label'] 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('After category creation, names in cat ->' + repr(__pycitems)) 160s 160s __loop_range2 = range(len(ciffile[__pycitems[0]])) 160s for j in __loop_range2: 160s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 160s continue 160s 160s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 160s 160s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 160s continue 160s 160s 160s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 160s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 160s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 160s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 160s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 160s 160s 160s 160s 160s 160s 160s Target id: _cell.reciprocal_length_c 160s Target id: _model_site.cartn_xyz 160s Found explicit loop category alias: m for model_site 160s Target id: _atom_type.key 160s Target id: _atom_site.fract_xyz 160s Found explicit loop category alias: a for atom_site 160s Target id: _cell.reciprocal_length_a 160s Target id: _geom_contact.distance 160s Found explicit loop category alias: c for geom_contact 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_site 160s Target id: _atom_sites_cartn_transform.mat_12 160s Target id: _display_colour.rgb 160s Found explicit loop category alias: c for display_colour 160s Target id: _space_group_symop.seitz_matrix 160s Target id: _exptl_crystal.density_diffrn 160s Target id: atom_type 160s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 160s typelist = list() 160s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 160s print('names in cat = %s' % repr(__pyallitems)) 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('names in cat -> %s' % repr(__pycitems)) 160s if len(__pycitems)==0: 160s __pydummy = ciffile['_atom_site.label'] 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('After category creation, names in cat ->' + repr(__pycitems)) 160s 160s __loop_range1 = range(len(ciffile[__pycitems[0]])) 160s for __pi1 in __loop_range1: 160s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 160s if type not in typelist: 160s typelist = drel_runtime.aug_append(typelist,type) 160s 160s 160s 160s for type in copy(typelist): 160s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 160s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 160s 160s 160s 160s Target id: _diffrn_reflns.limit_max 160s Found explicit loop category alias: t for diffrn_reflns 160s Target id: _cell.metric_tensor 160s Found explicit loop category alias: c for cell 160s Target id: _atom_type_scat.dispersion_imag 160s Found explicit loop category alias: q for atom_type_scat 160s Target id: _diffrn_reflns_transf_matrix.tij 160s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 160s Target id: _model_site.fract_xyz 160s Found explicit loop category alias: m for model_site 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_site 160s Target id: _model_site.adp_eigen_system 160s Target id: _atom_type_scat.dispersion_real 160s Found explicit loop category alias: q for atom_type_scat 160s Target id: _atom_type.radius_contact 160s Target id: _atom_sites_cartn_transform.matrix 160s Target id: _cell.vector_c 160s Target id: _refln.phase_calc 160s Target id: _geom_hbond.angle_dha 160s Found explicit loop category alias: a for geom_hbond 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_site 160s Target id: geom_torsion 160s Syntax error at position 1410, line 152467 token =, value = 160s Surrounding text: .atom_site_label_1 = m1.label 160s .atom_site_label_2 *= m2.label 160s .atom_site_label_3 = m3.label 160s 160s Syntax error in method for geom_torsion; leaving as is 160s ("", 'SyntaxError()') 160s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 160s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 160s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 160s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 160s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 160s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 160s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 160s tok = call_errorfunc(self.errorfunc, errtoken, self) 160s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 160s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 160s r = errorfunc(token) 160s ^^^^^^^^^^^^^^^^ 160s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 160s raise SyntaxError 160s None 160s Target id: _cell.reciprocal_vector_a 160s Found explicit loop category alias: c for cell 160s Target id: _refine_diff.density_rms 160s Target id: _refln.f_squared_meas 160s Target id: _space_group_symop.rt 160s Target id: _cell.reciprocal_metric_tensor 160s Found explicit loop category alias: c for cell 160s Target id: _atom_site.site_symmetry_multiplicity 160s Found explicit loop category alias: a for atom_site 160s Target id: _atom_site.cartn_xyz 160s Found explicit loop category alias: a for atom_site 160s Target id: _atom_site.tensor_beta 160s Found explicit loop category alias: a for atom_site 160s Target id: _diffrn_orient_matrix.ubij 160s Found explicit loop category alias: o for diffrn_orient_matrix 160s Target id: _space_group.crystal_system 160s Target id: _cell.reciprocal_vector_c 160s Found explicit loop category alias: c for cell 160s Target id: _space_group_symop.t 160s Target id: _refln.f_squared_meas_su 160s Target id: _atom_sites_cartn_transform.mat_11 160s Target id: _atom_sites_cartn_transform.mat_21 160s Target id: _refine_ls.r_factor_all 160s Target id: _reflns.limit_min 160s Found explicit loop category alias: t for reflns 160s Target id: _refine_diff.density_max 160s Target id: _atom_sites_cartn_transform.mat_33 160s Target id: _diffrn_reflns.limit_min 160s Found explicit loop category alias: t for diffrn_reflns 160s Target id: _atom_sites_cartn_transform.mat_13 160s Target id: _space_group.multiplicity 160s Target id: _model_site.radius_bond 160s Found explicit loop category alias: m for model_site 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_type 160s Target id: _cell.atomic_mass 160s Target id: _refln.sin_theta_over_lambda 160s Found explicit loop category alias: r for refln 160s Target id: _atom_site_aniso.matrix_u 160s Found explicit loop category alias: a for atom_site_aniso 160s Target id: _refln.f_squared_calc 160s Target id: _diffrn_orient_refln.hkl 160s Found explicit loop category alias: a for diffrn_orient_refln 160s Target id: _atom_site_aniso.type_symbol 160s Target id: _cell.reciprocal_length_b 160s Target id: _atom_sites_fract_transform.matrix 160s Found explicit loop category alias: a for atom_sites_fract_transform 160s Target id: _geom_hbond.distance_da 160s Found explicit loop category alias: g for geom_hbond 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_site 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_site 160s Target id: _atom_sites_cartn_transform.mat_22 160s Target id: _exptl_crystal_face.hkl 160s Found explicit loop category alias: f for exptl_crystal_face 160s Target id: _cell.reciprocal_vector_b 160s Found explicit loop category alias: c for cell 160s Target id: _refln.d_spacing 160s Target id: model_site 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_type 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_type 160s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 160s atomlist = list() 160s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 160s print('names in cat = %s' % repr(__pyallitems)) 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('names in cat -> %s' % repr(__pycitems)) 160s if len(__pycitems)==0: 160s __pydummy = ciffile['_atom_site.label'] 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('After category creation, names in cat ->' + repr(__pycitems)) 160s 160s __loop_range1 = range(len(ciffile[__pycitems[0]])) 160s for __pi1 in __loop_range1: 160s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 160s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 160s 160s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 160s 160s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 160s 160s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 160s 160s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 160s 160s 160s molelist = list() 160s dmin = ciffile['_geom.bond_distance_min'] 160s m = 0 160s n = 0 160s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 160s if m1!=0: 160s continue 160s 160s m = drel_runtime.aug_add(m,1) 160s 160s n = drel_runtime.aug_add(n,1) 160s 160s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 160s 160s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 160s 160s while True: 160s connect = "no" 160s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 160s if m2!=m: 160s continue 160s 160s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 160s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 160s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 160s print('names in cat = %s' % repr(__pyallitems)) 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('names in cat -> %s' % repr(__pycitems)) 160s if len(__pycitems)==0: 160s __pydummy = ciffile['_space_group_symop.id'] 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('After category creation, names in cat ->' + repr(__pycitems)) 160s 160s __loop_range2 = range(len(ciffile[__pycitems[0]])) 160s for ns in __loop_range2: 160s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 160s bxyz,tran = Closest( axyz,a2,ciffile) 160s 160s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 160s 160s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 160s 160s 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 }"] 161s 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 }'] 161s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 161s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 161s def Symop (n,t,ciffile): 161s d = drel_runtime.drel_add(t,5) 161s 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])) 161s 161s 161s return Symop 161s 161s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 161s def SymKey (s,ciffile): 161s if s=='.': 161s n = 1 161s 161s else: 161s n = int( s[0]) 161s 161s SymKey = n 161s 161s 161s return SymKey 161s 161s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 161s def SymLat (s,ciffile): 161s if s[0]==' ': 161s v = StarList([5,5,5]) 161s 161s else: 161s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 161s 161s SymLat = numpy.subtract(v,5) 161s 161s 161s return SymLat 161s 161s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 161s def Closest (v,w,ciffile): 161s d = numpy.subtract(v,w) 161s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 161s 161s Closest = list( [drel_runtime.drel_add(v,t),t]) 161s 161s 161s return Closest 161s 161s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 161s def AtomType (s,ciffile): 161s m = len( s) 161s n = 1 161s 161s if m>1 and s[1] not in '0123456789': 161s n = 2 161s 161s 161s if m>2 and s[2] in '+-': 161s n = 3 161s 161s 161s if m>3 and s[3] in '+-': 161s n = 4 161s 161s 161s AtomType = s[0:n] 161s 161s 161s return AtomType 161s 161s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 161s def SeitzFromJones (j,ciffile): 161s joneschrs = "123456xyz/,+- " 161s 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') 161s 161s axis = 0 161s 161s sign = 1 161s 161s inum = 0 161s 161s for i in range(0,numpy.subtract(len( j),1)+1,1): 161s c = j[i] 161s if c not in joneschrs: 161s print( 'illegal char in symmetry xyz') 161s 161s 161s if c==' ': 161s continue 161s 161s 161s if c==',': 161s axis = drel_runtime.aug_add(axis,1) 161s inum = 0 161s 161s sign = 1 161s 161s 161s elif c=='+': 161s sign = drel_runtime.drel_dot(+1,1) 161s 161s elif c=='-': 161s sign = drel_runtime.drel_dot(-1,1) 161s 161s elif c=='x': 161s s[axis,0] = sign 161s 161s elif c=='y': 161s s[axis,1] = sign 161s 161s elif c=='z': 161s s[axis,2] = sign 161s 161s else: 161s if inum==0: 161s m = int( c) 161s 161s if inum==1 and c!='/': 161s print( 'illegal num in symmetry xyz') 161s 161s 161s if inum==2: 161s n = int( c) 161s if n==5: 161s print( 'illegal translation in symmetry xyz') 161s 161s 161s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 161s 161s sign = 1 161s 161s 161s 161s inum = drel_runtime.aug_add(inum,1) 161s 161s 161s 161s 161s 161s SeitzFromJones = s 161s 161s 161s return SeitzFromJones 161s 161s Set sub_subject to space_group_symop 161s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 161s def SymEquiv (c,x,ciffile): 161s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 161s 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)) 161s 161s 161s return SymEquiv 161s 161s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 161s _chemical_formula.weight: is_value False provide_value False value '132.07' 161s _cell.length_a: is_value False provide_value False value '11.520(12)' 161s _cell.length_b: is_value False provide_value False value '11.210(11)' 161s _cell.length_c: is_value False provide_value False value '4.920(5)' 161s _cell.angle_alpha: is_value False provide_value False value '90.00000' 161s _cell.angle_beta: is_value False provide_value False value '90.8331(5)'. 161s _cell.angle_gamma: is_value False provide_value False value '90.00000' 161s _cell.volume: is_value False provide_value False value '635.3' 161s _cell.formula_units_z: is_value False provide_value False value '4' 161s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 161s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 161s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 161s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 161s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 161s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 161s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 161s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 161s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 161s _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'] 161s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 161s _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)'] 161s _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)'] 161s _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)'] 161s _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)'] 161s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 161s _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'] 161s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 161s _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)'] 161s _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)'] 161s _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)'] 161s _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)'] 161s _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)'] 161s _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)'] 161s _model_site.adp_eigen_system: is_value False provide_value False value ['?', '?'] 161s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 161s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 161s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 161s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 161s 161s _chemical_formula.sum 'C7 H6 O3' 161s _chemical_formula.weight 132.07 161s _symmetry.cell_setting monoclinic 161s _symmetry.space_group_name_H_M P_1_21/a_1 161s _symmetry_space_group_name_Hall -p_2yab 161s loop_ 161s _symmetry_equiv.pos_as_xyz 161s '+x,+y,+z' 161s '1/2-x,1/2+y,-z' 161s '-x,-y,-z' 161s '1/2+x,1/2-y,+z' 161s _cell.length_a 11.520(12) 161s _cell.length_b 11.210(11) 161s _cell.length_c 4.920(5) 161s _cell.angle_alpha 90.00000 161s _cell.angle_beta 90.8331(5) 161s _cell.angle_gamma 90.00000 161s _cell.volume 635.3 161s _cell.formula_units_Z 4 161s _exptl_crystal.density_diffrn 1.444 161s _exptl_crystal.density_meas 1.234 161s _diffrn_radiation.type 'Cu K\a' 161s loop_ 161s _diffrn_radiation_wavelength.id 161s _diffrn_radiation_wavelength.value 161s lambda1 1.5418 161s loop_ 161s _atom_type.symbol 161s _atom_type.oxidation_number 161s _atom_type.atomic_mass 161s _atom_type.number_in_cell 161s O 0 15.999 12 161s C 0 12.011 28 161s H 0 1.008 24 161s loop_ 161s _atom_type_scat.symbol 161s _atom_type_scat.dispersion_real 161s _atom_type_scat.dispersion_imag 161s _atom_type_scat.source 161s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 161s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 161s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 161s loop_ 161s _atom_site.label 161s _atom_site.fract_x 161s _atom_site.fract_y 161s _atom_site.fract_z 161s _atom_site.U_iso_or_equiv 161s _atom_site.adp_type 161s _atom_site.occupancy 161s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 161s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 161s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 161s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 161s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 161s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 161s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 161s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 161s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 161s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 161s loop_ 161s _atom_site_aniso.label 161s _atom_site_aniso.U_11 161s _atom_site_aniso.U_22 161s _atom_site_aniso.U_33 161s _atom_site_aniso.U_12 161s _atom_site_aniso.U_13 161s _atom_site_aniso.U_23 161s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 161s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 161s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 161s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 161s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 161s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 161s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 161s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 161s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 161s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 161s loop_ 161s _model_site.id 161s _model_site.adp_eigen_system 161s [o1 1_555] ? 161s [o2 1_555] ? 161s loop_ 161s _refln.index_h 161s _refln.index_k 161s _refln.index_l 161s _refln.F_meas 161s _refln.F_calc_xtal 161s 0 0 3 26.557 23.993 161s 0 1 1 33.109 32.058 162s 1 1 1 9.008 6.604 162s CIF_CORE3.0.06 is a DDLm dictionary 162s Import mode All applied to following frames 162s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 162s COM_VAL1.4.05 is a DDLm dictionary 162s Import mode All applied to following frames 162s [] 162s Loopable cats:[] 162s Expansion list:{} 162s Expansion cat/obj values: {} 162s Keys for categories{} 162s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 162s TEMPL_ATTR1.4.08 is a DDLm dictionary 162s Import mode All applied to following frames 162s [] 162s Loopable cats:[] 162s Expansion list:{} 162s Expansion cat/obj values: {} 162s Keys for categories{} 162s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 162s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 162s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 162s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 162s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 162s Doing full dictionary initialisation 162s Target id: _geom_angle.value 162s Found explicit loop category alias: a for geom_angle 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _refine_diff.density_min 162s Target id: _refln.a_meas 162s Target id: geom_angle 162s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 162s dmin = ciffile['_geom.bond_distance_min'] 162s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range1 = range(len(ciffile[__pycitems[0]])) 162s for i in __loop_range1: 162s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 162s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range2 = range(len(ciffile[__pycitems[0]])) 162s for j in __loop_range2: 162s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 162s continue 162s 162s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 162s 162s d1 = numpy.linalg.norm( v1) 162s 162s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 162s continue 162s 162s 162s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 162s 162s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range3 = range(len(ciffile[__pycitems[0]])) 162s __loop_range3 = [a for a in __loop_range3 if a > j] 162s for k in __loop_range3: 162s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 162s continue 162s 162s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 162s 162s d2 = numpy.linalg.norm( v2) 162s 162s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 162s continue 162s 162s 162s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 162s 162s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 162s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 162s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 162s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 162s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 162s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 162s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 162s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 162s 162s 162s 162s 162s 162s 162s 162s 162s Target id: _atom_type_scat.dispersion 162s Found explicit loop category alias: s for atom_type_scat 162s Target id: _cell.convert_uij_to_betaij 162s Found explicit loop category alias: c for cell 162s Target id: _space_group_symop.r 162s Target id: _atom_sites_cartn_transform.mat_23 162s Target id: _atom_sites_cartn_transform.mat_31 162s Target id: _refln.b_meas 162s Target id: _atom_type_scat.cromer_mann_coeffs 162s Found explicit loop category alias: t for atom_type_scat 162s Target id: geom_contact 162s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 162s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range1 = range(len(ciffile[__pycitems[0]])) 162s for __pi1 in __loop_range1: 162s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 162s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 162s 162s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range2 = range(len(ciffile[__pycitems[0]])) 162s for __pi2 in __loop_range2: 162s if ciffile["_model_site.symop"][__pi2]!='1_555': 162s continue 162s 162s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 162s 162s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 162s 162s label = ciffile["_model_site.label"][__pi2] 162s 162s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_space_group_symop.id'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range3 = range(len(ciffile[__pycitems[0]])) 162s for ns in __loop_range3: 162s 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]) 162s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 162s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 162s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 162s tran = list( StarList([i,j,k])) 162s bxyz = drel_runtime.drel_add(axyz,tran) 162s 162s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 162s 162s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 162s 162s if dradc: 162s continue 162s 162s 162s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 162s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 162s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 162s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 162s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 162s 162s 162s 162s 162s 162s 162s 162s 162s 162s 162s 162s 162s Target id: _refln.f_meas 162s Target id: _atom_type_scat.hi_ang_fox_coeffs 162s Found explicit loop category alias: t for atom_type_scat 162s Target id: _geom_hbond.distance_ha 162s Found explicit loop category alias: g for geom_hbond 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _model_site.radius_contact 162s Found explicit loop category alias: m for model_site 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_type 162s Target id: _refln.hkl 162s Found explicit loop category alias: r for refln 162s Target id: _refln.form_factor_table 162s Found explicit loop category alias: r for refln 162s Target id: _atom_sites_fract_transform.vector 162s Found explicit loop category alias: t for atom_sites_fract_transform 162s Target id: _refln.f_complex 162s Found explicit loop category alias: r for refln 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_type_scat 162s Target id: _refln.a_calc 162s Target id: _refine_ls.f_calc_precision 162s Target id: _refln.f_calc 162s Target id: _cell_measurement_refln.hkl 162s Found explicit loop category alias: c for cell_measurement_refln 162s Target id: _cell.reciprocal_orthogonal_matrix 162s Target id: _cell.vector_b 162s Target id: _diffrn_standard_refln.hkl 162s Found explicit loop category alias: d for diffrn_standard_refln 162s Target id: _diffrn_refln.hkl 162s Found explicit loop category alias: a for diffrn_refln 162s Target id: _atom_sites_cartn_transform.vector 162s Target id: _atom_site.type_symbol 162s Target id: _cell.reciprocal_angle_alpha 162s Found explicit loop category alias: c for cell 162s Target id: _model_site.adp_matrix_beta 162s Found explicit loop category alias: m for model_site 162s Set sub_subject to atom_site 162s Set sub_subject to space_group_symop 162s Target id: _cell.convert_uiso_to_uij 162s Found explicit loop category alias: c for cell 162s Target id: _atom_sites_cartn_transform.mat_32 162s Target id: _atom_site_aniso.matrix_b 162s Found explicit loop category alias: a for atom_site_aniso 162s Target id: geom_bond 162s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 162s dmin = ciffile['_geom.bond_distance_min'] 162s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range1 = range(len(ciffile[__pycitems[0]])) 162s for i in __loop_range1: 162s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 162s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range2 = range(len(ciffile[__pycitems[0]])) 162s for j in __loop_range2: 162s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 162s continue 162s 162s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 162s 162s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 162s continue 162s 162s 162s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 162s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 162s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 162s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 162s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 162s 162s 162s 162s 162s 162s 162s Target id: _cell.reciprocal_length_c 162s Target id: _model_site.cartn_xyz 162s Found explicit loop category alias: m for model_site 162s Target id: _atom_type.key 162s Target id: _atom_site.fract_xyz 162s Found explicit loop category alias: a for atom_site 162s Target id: _cell.reciprocal_length_a 162s Target id: _geom_contact.distance 162s Found explicit loop category alias: c for geom_contact 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _atom_sites_cartn_transform.mat_12 162s Target id: _display_colour.rgb 162s Found explicit loop category alias: c for display_colour 162s Target id: _space_group_symop.seitz_matrix 162s Target id: _exptl_crystal.density_diffrn 162s Target id: atom_type 162s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 162s typelist = list() 162s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_atom_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range1 = range(len(ciffile[__pycitems[0]])) 162s for __pi1 in __loop_range1: 162s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 162s if type not in typelist: 162s typelist = drel_runtime.aug_append(typelist,type) 162s 162s 162s 162s for type in copy(typelist): 162s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 162s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 162s 162s 162s 162s Target id: _diffrn_reflns.limit_max 162s Found explicit loop category alias: t for diffrn_reflns 162s Target id: _cell.metric_tensor 162s Found explicit loop category alias: c for cell 162s Target id: _atom_type_scat.dispersion_imag 162s Found explicit loop category alias: q for atom_type_scat 162s Target id: _diffrn_reflns_transf_matrix.tij 162s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 162s Target id: _model_site.fract_xyz 162s Found explicit loop category alias: m for model_site 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _model_site.adp_eigen_system 162s Target id: _atom_type_scat.dispersion_real 162s Found explicit loop category alias: q for atom_type_scat 162s Target id: _atom_type.radius_contact 162s Target id: _atom_sites_cartn_transform.matrix 162s Target id: _cell.vector_c 162s Target id: _refln.phase_calc 162s Target id: _geom_hbond.angle_dha 162s Found explicit loop category alias: a for geom_hbond 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: geom_torsion 162s Syntax error at position 1410, line 158521 token =, value = 162s Surrounding text: .atom_site_label_1 = m1.label 162s .atom_site_label_2 *= m2.label 162s .atom_site_label_3 = m3.label 162s 162s Syntax error in method for geom_torsion; leaving as is 162s ("", 'SyntaxError()') 162s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 162s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 162s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 162s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 162s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 162s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 162s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 162s tok = call_errorfunc(self.errorfunc, errtoken, self) 162s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 162s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 162s r = errorfunc(token) 162s ^^^^^^^^^^^^^^^^ 162s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 162s raise SyntaxError 162s None 162s Target id: _cell.reciprocal_vector_a 162s Found explicit loop category alias: c for cell 162s Target id: _refine_diff.density_rms 162s Target id: _refln.f_squared_meas 162s Target id: _space_group_symop.rt 162s Target id: _cell.reciprocal_metric_tensor 162s Found explicit loop category alias: c for cell 162s Target id: _atom_site.site_symmetry_multiplicity 162s Found explicit loop category alias: a for atom_site 162s Target id: _atom_site.cartn_xyz 162s Found explicit loop category alias: a for atom_site 162s Target id: _atom_site.tensor_beta 162s Found explicit loop category alias: a for atom_site 162s Target id: _diffrn_orient_matrix.ubij 162s Found explicit loop category alias: o for diffrn_orient_matrix 162s Target id: _space_group.crystal_system 162s Target id: _cell.reciprocal_vector_c 162s Found explicit loop category alias: c for cell 162s Target id: _space_group_symop.t 162s Target id: _refln.f_squared_meas_su 162s Target id: _atom_sites_cartn_transform.mat_11 162s Target id: _atom_sites_cartn_transform.mat_21 162s Target id: _refine_ls.r_factor_all 162s Target id: _reflns.limit_min 162s Found explicit loop category alias: t for reflns 162s Target id: _refine_diff.density_max 162s Target id: _atom_sites_cartn_transform.mat_33 162s Target id: _diffrn_reflns.limit_min 162s Found explicit loop category alias: t for diffrn_reflns 162s Target id: _atom_sites_cartn_transform.mat_13 162s Target id: _space_group.multiplicity 162s Target id: _model_site.radius_bond 162s Found explicit loop category alias: m for model_site 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_type 162s Target id: _cell.atomic_mass 162s Target id: _refln.sin_theta_over_lambda 162s Found explicit loop category alias: r for refln 162s Target id: _atom_site_aniso.matrix_u 162s Found explicit loop category alias: a for atom_site_aniso 162s Target id: _refln.f_squared_calc 162s Target id: _diffrn_orient_refln.hkl 162s Found explicit loop category alias: a for diffrn_orient_refln 162s Target id: _atom_site_aniso.type_symbol 162s Target id: _cell.reciprocal_length_b 162s Target id: _atom_sites_fract_transform.matrix 162s Found explicit loop category alias: a for atom_sites_fract_transform 162s Target id: _geom_hbond.distance_da 162s Found explicit loop category alias: g for geom_hbond 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _atom_sites_cartn_transform.mat_22 162s Target id: _exptl_crystal_face.hkl 162s Found explicit loop category alias: f for exptl_crystal_face 162s Target id: _cell.reciprocal_vector_b 162s Found explicit loop category alias: c for cell 162s Target id: _refln.d_spacing 162s Target id: model_site 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_type 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_type 162s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 162s atomlist = list() 162s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_atom_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range1 = range(len(ciffile[__pycitems[0]])) 162s for __pi1 in __loop_range1: 162s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 162s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 162s 162s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 162s 162s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 162s 162s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 162s 162s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 162s 162s 162s molelist = list() 162s dmin = ciffile['_geom.bond_distance_min'] 162s m = 0 162s n = 0 162s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 162s if m1!=0: 162s continue 162s 162s m = drel_runtime.aug_add(m,1) 162s 162s n = drel_runtime.aug_add(n,1) 162s 162s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 162s 162s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 162s 162s while True: 162s connect = "no" 162s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 162s if m2!=m: 162s continue 162s 162s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 162s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 162s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_space_group_symop.id'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range2 = range(len(ciffile[__pycitems[0]])) 162s for ns in __loop_range2: 162s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 162s bxyz,tran = Closest( axyz,a2,ciffile) 162s 162s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 162s 162s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 162s 162s 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 }"] 162s 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 }'] 162s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 162s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 162s def Symop (n,t,ciffile): 162s d = drel_runtime.drel_add(t,5) 162s 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])) 162s 162s 162s return Symop 162s 162s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 162s def SymKey (s,ciffile): 162s if s=='.': 162s n = 1 162s 162s else: 162s n = int( s[0]) 162s 162s SymKey = n 162s 162s 162s return SymKey 162s 162s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 162s def SymLat (s,ciffile): 162s if s[0]==' ': 162s v = StarList([5,5,5]) 162s 162s else: 162s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 162s 162s SymLat = numpy.subtract(v,5) 162s 162s 162s return SymLat 162s 162s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 162s def Closest (v,w,ciffile): 162s d = numpy.subtract(v,w) 162s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 162s 162s Closest = list( [drel_runtime.drel_add(v,t),t]) 162s 162s 162s return Closest 162s 162s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 162s def AtomType (s,ciffile): 162s m = len( s) 162s n = 1 162s 162s if m>1 and s[1] not in '0123456789': 162s n = 2 162s 162s 162s if m>2 and s[2] in '+-': 162s n = 3 162s 162s 162s if m>3 and s[3] in '+-': 162s n = 4 162s 162s 162s AtomType = s[0:n] 162s 162s 162s return AtomType 162s 162s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 162s def SeitzFromJones (j,ciffile): 162s joneschrs = "123456xyz/,+- " 162s 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') 162s 162s axis = 0 162s 162s sign = 1 162s 162s inum = 0 162s 162s for i in range(0,numpy.subtract(len( j),1)+1,1): 162s c = j[i] 162s if c not in joneschrs: 162s print( 'illegal char in symmetry xyz') 162s 162s 162s if c==' ': 162s continue 162s 162s 162s if c==',': 162s axis = drel_runtime.aug_add(axis,1) 162s inum = 0 162s 162s sign = 1 162s 162s 162s elif c=='+': 162s sign = drel_runtime.drel_dot(+1,1) 162s 162s elif c=='-': 162s sign = drel_runtime.drel_dot(-1,1) 162s 162s elif c=='x': 162s s[axis,0] = sign 162s 162s elif c=='y': 162s s[axis,1] = sign 162s 162s elif c=='z': 162s s[axis,2] = sign 162s 162s else: 162s if inum==0: 162s m = int( c) 162s 162s if inum==1 and c!='/': 162s print( 'illegal num in symmetry xyz') 162s 162s 162s if inum==2: 162s n = int( c) 162s if n==5: 162s print( 'illegal translation in symmetry xyz') 162s 162s 162s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 162s 162s sign = 1 162s 162s 162s 162s inum = drel_runtime.aug_add(inum,1) 162s 162s 162s 162s 162s 162s SeitzFromJones = s 162s 162s 162s return SeitzFromJones 162s 162s Set sub_subject to space_group_symop 162s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 162s def SymEquiv (c,x,ciffile): 162s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 162s 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)) 162s 162s 162s return SymEquiv 162s 162s demo_dic0.1.1 is a DDLm dictionary 162s Import mode All applied to following frames 162s [] 163s Loopable cats:['diffrn_scan_simple_frames', 'array_structure_list', 'diffrn_detector_element', 'full_frame', 'simple_array_axis', 'diffrn_detector_monolithic', 'diffrn_detector', 'scan_array_data', 'diffrn_data_frame', 'diffrn_scan_axis', 'diffrn_refln', 'diffrn_scan', 'diffrn_measurement', 'detector_axis', 'array_intensities', 'diffrn_scan_frame', 'goniometer_axis', 'diffrn_measurement_axis', 'diffrn_radiation_wavelength', 'diffrn_scan_simple', 'array_structure_list_section', 'diffrn_radiation', 'simple_data_axis', 'diffrn_scan_frame_axis', 'array_data', 'array_structure_list_axis', 'diffrn_scan_frame_monitor', 'array_structure', 'diffrn_detector_axis', 'diffrn_detector_monolithic_element', 'axis', 'array_element_size'] 163s Expansion list:{} 163s Expansion cat/obj values: {} 163s Keys for categories{'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'detector_axis': [['_detector_axis.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'axis': [['_axis.id', '_axis.equipment']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']]} 163s Doing full dictionary initialisation 163s Target id: diffrn_scan_simple_frames 163s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 163s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 163s print('names in cat = %s' % repr(__pyallitems)) 163s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 163s print('names in cat -> %s' % repr(__pycitems)) 163s if len(__pycitems)==0: 163s __pydummy = ciffile['_scan_array_data.scan_id'] 163s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 163s print('After category creation, names in cat ->' + repr(__pycitems)) 163s 163s __loop_range1 = range(len(ciffile[__pycitems[0]])) 163s for __pi1 in __loop_range1: 163s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 163s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 163s __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)]]}) 163s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 163s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 163s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 163s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 163s __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))])]}) 163s 163s 163s 163s 163s Target id: _diffrn_detector_element.key 163s Target id: _diffrn_scan.frame_id_start 163s Found explicit loop category alias: ds for diffrn_scan 163s Target id: _axis.key 163s Target id: _axis.offset_convention2 163s Target id: simple_array_axis 163s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 163s seen_sets = list() 163s seen_axes = list() 163s coupled_sets = list() 163s __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch'} 163s print('names in cat = %s' % repr(__pyallitems)) 163s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 163s print('names in cat -> %s' % repr(__pycitems)) 163s if len(__pycitems)==0: 163s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 163s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 163s print('After category creation, names in cat ->' + repr(__pycitems)) 163s 163s __loop_range1 = range(len(ciffile[__pycitems[0]])) 163s for __pi1 in __loop_range1: 163s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 163s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 163s 163s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 163s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 163s 163s else: 163s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 163s 163s 163s 163s coupled_axes = list() 163s __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch'} 163s print('names in cat = %s' % repr(__pyallitems)) 163s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 163s print('names in cat -> %s' % repr(__pycitems)) 163s if len(__pycitems)==0: 163s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 163s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 163s print('After category creation, names in cat ->' + repr(__pycitems)) 163s 163s __loop_range2 = range(len(ciffile[__pycitems[0]])) 163s for __pi2 in __loop_range2: 163s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 163s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 163s 163s 163s __pyallitems = {'_axis.id', '_axis.system', '_axis.offset[3]', '_axis.type', '_axis.rotation_axis', '_axis.vector[1]', '_axis.offset[2]', '_axis.depends_on', '_axis.offset_convention2', '_axis.rotation', '_axis.equipment_component', '_axis.offset', '_axis.vector', '_axis.equipment', '_axis.offset[1]', '_axis.vector[3]', '_axis.key', '_axis.vector_convention2', '_axis.vector[2]'} 163s print('names in cat = %s' % repr(__pyallitems)) 163s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 163s print('names in cat -> %s' % repr(__pycitems)) 163s if len(__pycitems)==0: 163s __pydummy = ciffile['_axis.id'] 163s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 163s print('After category creation, names in cat ->' + repr(__pycitems)) 163s 163s __loop_range2 = range(len(ciffile[__pycitems[0]])) 163s for __pi2 in __loop_range2: 163s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 163s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 163s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 163s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 163s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 163s 163s 163s 163s 163s Target id: _axis.offset 163s Target id: scan_array_data 163s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 163s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 163s print('names in cat = %s' % repr(__pyallitems)) 163s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 163s print('names in cat -> %s' % repr(__pycitems)) 163s if len(__pycitems)==0: 163s __pydummy = ciffile['_'] 163s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 163s print('After category creation, names in cat ->' + repr(__pycitems)) 163s 163s __loop_range1 = range(len(ciffile[__pycitems[0]])) 163s for __pi1 in __loop_range1: 163s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 163s 163s 163s 163s Target id: _diffrn_data_frame.detector_element_key 163s Target id: _full_frame.scan_id 163s Target id: _diffrn_scan_simple.axis_id 163s Found explicit loop category alias: dss for diffrn_scan_simple 163s Target id: _axis.vector[2] 163s Target id: _array_structure_list.id 163s Target id: diffrn_scan_frame 163s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 163s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 163s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 163s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 163s 163s 163s 163s Target id: _full_frame.frame_id 163s Target id: simple_data_axis 163s Set sub_subject to diffrn_scan 163s Set sub_subject to full_frame 163s Set sub_subject to diffrn_scan_simple 163s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 163s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 163s print('names in cat = %s' % repr(__pyallitems)) 163s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 163s print('names in cat -> %s' % repr(__pycitems)) 163s if len(__pycitems)==0: 163s __pydummy = ciffile['_scan_array_data.scan_id'] 163s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 163s print('After category creation, names in cat ->' + repr(__pycitems)) 163s 163s __loop_range1 = range(len(ciffile[__pycitems[0]])) 163s for __pi1 in __loop_range1: 163s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 163s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 163s 163s frame_key = StarList([scan_id,one_frame_id]) 163s 163s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 163s 163s maxprec = 0 163s 163s __pyallitems = {'_array_structure_list.id', '_array_structure_list.dimension', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.axis_set_id'} 163s print('names in cat = %s' % repr(__pyallitems)) 163s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 163s print('names in cat -> %s' % repr(__pycitems)) 163s if len(__pycitems)==0: 163s __pydummy = ciffile['_array_structure_list.array_id'] 163s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 163s print('After category creation, names in cat ->' + repr(__pycitems)) 163s 163s __loop_range2 = range(len(ciffile[__pycitems[0]])) 163s for __pi2 in __loop_range2: 163s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 163s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 163s precedence = ciffile["_array_structure_list.precedence"][__pi2] 163s 163s maxprec = max( StarList([maxprec,precedence])) 163s 163s __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch'} 163s print('names in cat = %s' % repr(__pyallitems)) 163s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 163s print('names in cat -> %s' % repr(__pycitems)) 163s if len(__pycitems)==0: 163s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 163s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 163s print('After category creation, names in cat ->' + repr(__pycitems)) 163s 163s __loop_range3 = range(len(ciffile[__pycitems[0]])) 163s for __pi3 in __loop_range3: 163s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 163s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 163s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 163s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 163s 163s 163s 163s 163s 163s 163s 163s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 163s __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')]}) 163s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 163s 163s 163s 163s 163s Target id: _array_structure_list_axis.id 163s Target id: _axis.vector 163s Target id: _diffrn_scan.number_of_detectors 163s Target id: array_data 163s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 163s __pyallitems = {'_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id'} 163s print('names in cat = %s' % repr(__pyallitems)) 163s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 163s print('names in cat -> %s' % repr(__pycitems)) 163s if len(__pycitems)==0: 163s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 163s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 163s print('After category creation, names in cat ->' + repr(__pycitems)) 163s 163s __loop_range2 = range(len(ciffile[__pycitems[0]])) 163s for __pi2 in __loop_range2: 163s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 163s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 163s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 163s 163s 163s 163s 163s Target id: _axis.vector[1] 163s Target id: _diffrn_data_frame.key 163s Found explicit loop category alias: ddf for diffrn_data_frame 163s Target id: _diffrn_detector_monolithic_element.key 163s Target id: _axis.vector[3] 163s Target id: _simple_array_axis.vector_convention2 163s Found explicit loop category alias: saa for simple_array_axis 163s Target id: _full_frame.id 163s Target id: _simple_array_axis.offset_convention2 163s Found explicit loop category alias: saa for simple_array_axis 163s Target id: _diffrn_detector.number_of_elements 163s Found explicit loop category alias: dd for diffrn_detector 163s Target id: _scan_array_data.array_data 163s Found explicit loop category alias: sad for scan_array_data 163s Set sub_subject to diffrn_scan 163s Set sub_subject to diffrn_scan_frame 163s Set sub_subject to full_frame 163s Set sub_subject to array_data 163s Target id: _diffrn_scan_axis.key 163s Target id: _diffrn_scan.number_of_scanned_axes 163s Found explicit loop category alias: ds for diffrn_scan 163s Target id: _diffrn_scan_frame.key 163s Target id: _diffrn_scan_simple_frames.id 163s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 163s Target id: _axis.vector_convention2 163s All recursive calls will set allow_defaults to False 163s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] 163s Aliases for _diffrn_detector_monolithic_element.key: [] 163s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 163s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 163s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 163s Aliases for _diffrn_detector_monolithic.id: [] 163s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 163s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 163s Aliases for _diffrn_detector.number_of_elements: [] 163s Executing function for _diffrn_detector.number_of_elements: 163s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 163s Function passed variables 'adscq210-sn457' 163s names in cat = {'_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.key', '_diffrn_detector_element.detector_id'} 163s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 163s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 163s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 163s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.layer_thickness', '_diffrn_detector.type', '_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.number_of_axes'] 163s _diffrn_detector.layer_thickness: is_value False provide_value False value ['0.00000'] 163s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 163s Turning [1] into string 163s 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']} 163s Set _diffrn_detector.number_of_elements to derived value [1] 163s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 163s Source dataname set: {'diffrn_id', 'id', 'make', 'layer_thickness', 'number_of_elements', 'number_of_axes', 'description', 'gain_setting'} 163s Target dataname set: {'id'} 163s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 163s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 163s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 163s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 163s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 163s 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']} 163s Fixing item order for ['_diffrn_detector_monolithic.id'] 163s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 163s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 163s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 163s Aliases for _diffrn_detector_element.key: [] 163s Executing function for _diffrn_detector_element.key: 163s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 163s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 163s Function passed variables 'element1' 'adscq210-sn457' 163s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 163s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 163s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 163s 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']} 163s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 163s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 163s Source dataname set: {'key', 'reference_center_units', 'id', 'reference_center_slow', 'reference_center_fast', 'detector_id'} 163s Target dataname set: {'key', 'id', 'detector_id'} 163s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 163s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 163s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 163s Source dataname set: {'id'} 163s Target dataname set: {'key', 'id', 'detector_id'} 163s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 163s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 163s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 163s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 163s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 163s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 163s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 163s 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']} 163s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 163s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 164s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457']. 164s 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']} 164s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 164s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 164s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 164s 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']} 164s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 164s **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']} 164s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 164s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 164s p,q = ['ADSCQ210-SN457'] 164s [['element1', 'adscq210-sn457']] 164s CIF_CORE3.0.06 is a DDLm dictionary 164s Import mode All applied to following frames 164s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 164s COM_VAL1.4.05 is a DDLm dictionary 164s Import mode All applied to following frames 164s [] 164s Loopable cats:[] 164s Expansion list:{} 164s Expansion cat/obj values: {} 164s Keys for categories{} 164s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 164s TEMPL_ATTR1.4.08 is a DDLm dictionary 164s Import mode All applied to following frames 164s [] 164s Loopable cats:[] 164s Expansion list:{} 164s Expansion cat/obj values: {} 164s Keys for categories{} 164s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 164s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 164s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 164s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 164s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 164s Doing full dictionary initialisation 164s Target id: _geom_angle.value 164s Found explicit loop category alias: a for geom_angle 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Target id: _refine_diff.density_min 164s Target id: _refln.a_meas 164s Target id: geom_angle 164s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 164s dmin = ciffile['_geom.bond_distance_min'] 164s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_model_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range1 = range(len(ciffile[__pycitems[0]])) 164s for i in __loop_range1: 164s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 164s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_model_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range2 = range(len(ciffile[__pycitems[0]])) 164s for j in __loop_range2: 164s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 164s continue 164s 164s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 164s 164s d1 = numpy.linalg.norm( v1) 164s 164s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 164s continue 164s 164s 164s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 164s 164s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_model_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range3 = range(len(ciffile[__pycitems[0]])) 164s __loop_range3 = [a for a in __loop_range3 if a > j] 164s for k in __loop_range3: 164s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 164s continue 164s 164s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 164s 164s d2 = numpy.linalg.norm( v2) 164s 164s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 164s continue 164s 164s 164s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 164s 164s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 164s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 164s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 164s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 164s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 164s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 164s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 164s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 164s 164s 164s 164s 164s 164s 164s 164s 164s Target id: _atom_type_scat.dispersion 164s Found explicit loop category alias: s for atom_type_scat 164s Target id: _cell.convert_uij_to_betaij 164s Found explicit loop category alias: c for cell 164s Target id: _space_group_symop.r 164s Target id: _atom_sites_cartn_transform.mat_23 164s Target id: _atom_sites_cartn_transform.mat_31 164s Target id: _refln.b_meas 164s Target id: _atom_type_scat.cromer_mann_coeffs 164s Found explicit loop category alias: t for atom_type_scat 164s Target id: geom_contact 164s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 164s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_model_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range1 = range(len(ciffile[__pycitems[0]])) 164s for __pi1 in __loop_range1: 164s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 164s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 164s 164s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_model_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range2 = range(len(ciffile[__pycitems[0]])) 164s for __pi2 in __loop_range2: 164s if ciffile["_model_site.symop"][__pi2]!='1_555': 164s continue 164s 164s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 164s 164s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 164s 164s label = ciffile["_model_site.label"][__pi2] 164s 164s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_space_group_symop.id'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range3 = range(len(ciffile[__pycitems[0]])) 164s for ns in __loop_range3: 164s 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]) 164s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 164s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 164s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 164s tran = list( StarList([i,j,k])) 164s bxyz = drel_runtime.drel_add(axyz,tran) 164s 164s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 164s 164s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 164s 164s if dradc: 164s continue 164s 164s 164s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 164s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 164s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 164s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 164s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 164s 164s 164s 164s 164s 164s 164s 164s 164s 164s 164s 164s 164s Target id: _refln.f_meas 164s Target id: _atom_type_scat.hi_ang_fox_coeffs 164s Found explicit loop category alias: t for atom_type_scat 164s Target id: _geom_hbond.distance_ha 164s Found explicit loop category alias: g for geom_hbond 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Target id: _model_site.radius_contact 164s Found explicit loop category alias: m for model_site 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_type 164s Target id: _refln.hkl 164s Found explicit loop category alias: r for refln 164s Target id: _refln.form_factor_table 164s Found explicit loop category alias: r for refln 164s Target id: _atom_sites_fract_transform.vector 164s Found explicit loop category alias: t for atom_sites_fract_transform 164s Target id: _refln.f_complex 164s Found explicit loop category alias: r for refln 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_type_scat 164s Target id: _refln.a_calc 164s Target id: _refine_ls.f_calc_precision 164s Target id: _refln.f_calc 164s Target id: _cell_measurement_refln.hkl 164s Found explicit loop category alias: c for cell_measurement_refln 164s Target id: _cell.reciprocal_orthogonal_matrix 164s Target id: _cell.vector_b 164s Target id: _diffrn_standard_refln.hkl 164s Found explicit loop category alias: d for diffrn_standard_refln 164s Target id: _diffrn_refln.hkl 164s Found explicit loop category alias: a for diffrn_refln 164s Target id: _atom_sites_cartn_transform.vector 164s Target id: _atom_site.type_symbol 164s Target id: _cell.reciprocal_angle_alpha 164s Found explicit loop category alias: c for cell 164s Target id: _model_site.adp_matrix_beta 164s Found explicit loop category alias: m for model_site 164s Set sub_subject to atom_site 164s Set sub_subject to space_group_symop 164s Target id: _cell.convert_uiso_to_uij 164s Found explicit loop category alias: c for cell 164s Target id: _atom_sites_cartn_transform.mat_32 164s Target id: _atom_site_aniso.matrix_b 164s Found explicit loop category alias: a for atom_site_aniso 164s Target id: geom_bond 164s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 164s dmin = ciffile['_geom.bond_distance_min'] 164s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_model_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range1 = range(len(ciffile[__pycitems[0]])) 164s for i in __loop_range1: 164s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 164s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_model_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range2 = range(len(ciffile[__pycitems[0]])) 164s for j in __loop_range2: 164s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 164s continue 164s 164s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 164s 164s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 164s continue 164s 164s 164s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 164s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 164s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 164s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 164s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 164s 164s 164s 164s 164s 164s 164s Target id: _cell.reciprocal_length_c 164s Target id: _model_site.cartn_xyz 164s Found explicit loop category alias: m for model_site 164s Target id: _atom_type.key 164s Target id: _atom_site.fract_xyz 164s Found explicit loop category alias: a for atom_site 164s Target id: _cell.reciprocal_length_a 164s Target id: _geom_contact.distance 164s Found explicit loop category alias: c for geom_contact 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Target id: _atom_sites_cartn_transform.mat_12 164s Target id: _display_colour.rgb 164s Found explicit loop category alias: c for display_colour 164s Target id: _space_group_symop.seitz_matrix 164s Target id: _exptl_crystal.density_diffrn 164s Target id: atom_type 164s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 164s typelist = list() 164s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_atom_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range1 = range(len(ciffile[__pycitems[0]])) 164s for __pi1 in __loop_range1: 164s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 164s if type not in typelist: 164s typelist = drel_runtime.aug_append(typelist,type) 164s 164s 164s 164s for type in copy(typelist): 164s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 164s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 164s 164s 164s 164s Target id: _diffrn_reflns.limit_max 164s Found explicit loop category alias: t for diffrn_reflns 164s Target id: _cell.metric_tensor 164s Found explicit loop category alias: c for cell 164s Target id: _atom_type_scat.dispersion_imag 164s Found explicit loop category alias: q for atom_type_scat 164s Target id: _diffrn_reflns_transf_matrix.tij 164s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 164s Target id: _model_site.fract_xyz 164s Found explicit loop category alias: m for model_site 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Target id: _model_site.adp_eigen_system 164s Target id: _atom_type_scat.dispersion_real 164s Found explicit loop category alias: q for atom_type_scat 164s Target id: _atom_type.radius_contact 164s Target id: _atom_sites_cartn_transform.matrix 164s Target id: _cell.vector_c 164s Target id: _refln.phase_calc 164s Target id: _geom_hbond.angle_dha 164s Found explicit loop category alias: a for geom_hbond 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Target id: geom_torsion 164s Syntax error at position 1410, line 165242 token =, value = 164s Surrounding text: .atom_site_label_1 = m1.label 164s .atom_site_label_2 *= m2.label 164s .atom_site_label_3 = m3.label 164s 164s Syntax error in method for geom_torsion; leaving as is 164s ("", 'SyntaxError()') 164s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 164s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 164s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 164s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 164s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 164s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 164s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 164s tok = call_errorfunc(self.errorfunc, errtoken, self) 164s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 164s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 164s r = errorfunc(token) 164s ^^^^^^^^^^^^^^^^ 164s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 164s raise SyntaxError 164s None 164s Target id: _cell.reciprocal_vector_a 164s Found explicit loop category alias: c for cell 164s Target id: _refine_diff.density_rms 164s Target id: _refln.f_squared_meas 164s Target id: _space_group_symop.rt 164s Target id: _cell.reciprocal_metric_tensor 164s Found explicit loop category alias: c for cell 164s Target id: _atom_site.site_symmetry_multiplicity 164s Found explicit loop category alias: a for atom_site 164s Target id: _atom_site.cartn_xyz 164s Found explicit loop category alias: a for atom_site 164s Target id: _atom_site.tensor_beta 164s Found explicit loop category alias: a for atom_site 164s Target id: _diffrn_orient_matrix.ubij 164s Found explicit loop category alias: o for diffrn_orient_matrix 164s Target id: _space_group.crystal_system 164s Target id: _cell.reciprocal_vector_c 164s Found explicit loop category alias: c for cell 164s Target id: _space_group_symop.t 164s Target id: _refln.f_squared_meas_su 164s Target id: _atom_sites_cartn_transform.mat_11 164s Target id: _atom_sites_cartn_transform.mat_21 164s Target id: _refine_ls.r_factor_all 164s Target id: _reflns.limit_min 164s Found explicit loop category alias: t for reflns 164s Target id: _refine_diff.density_max 164s Target id: _atom_sites_cartn_transform.mat_33 164s Target id: _diffrn_reflns.limit_min 164s Found explicit loop category alias: t for diffrn_reflns 164s Target id: _atom_sites_cartn_transform.mat_13 164s Target id: _space_group.multiplicity 164s Target id: _model_site.radius_bond 164s Found explicit loop category alias: m for model_site 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_type 164s Target id: _cell.atomic_mass 164s Target id: _refln.sin_theta_over_lambda 164s Found explicit loop category alias: r for refln 164s Target id: _atom_site_aniso.matrix_u 164s Found explicit loop category alias: a for atom_site_aniso 164s Target id: _refln.f_squared_calc 164s Target id: _diffrn_orient_refln.hkl 164s Found explicit loop category alias: a for diffrn_orient_refln 164s Target id: _atom_site_aniso.type_symbol 164s Target id: _cell.reciprocal_length_b 164s Target id: _atom_sites_fract_transform.matrix 164s Found explicit loop category alias: a for atom_sites_fract_transform 164s Target id: _geom_hbond.distance_da 164s Found explicit loop category alias: g for geom_hbond 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Target id: _atom_sites_cartn_transform.mat_22 164s Target id: _exptl_crystal_face.hkl 164s Found explicit loop category alias: f for exptl_crystal_face 164s Target id: _cell.reciprocal_vector_b 164s Found explicit loop category alias: c for cell 164s Target id: _refln.d_spacing 164s Target id: model_site 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_type 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_type 164s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 164s atomlist = list() 164s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_atom_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range1 = range(len(ciffile[__pycitems[0]])) 164s for __pi1 in __loop_range1: 164s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 164s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 164s 164s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 164s 164s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 164s 164s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 164s 164s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 164s 164s 164s molelist = list() 164s dmin = ciffile['_geom.bond_distance_min'] 164s m = 0 164s n = 0 164s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 164s if m1!=0: 164s continue 164s 164s m = drel_runtime.aug_add(m,1) 164s 164s n = drel_runtime.aug_add(n,1) 164s 164s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 164s 164s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 164s 164s while True: 164s connect = "no" 164s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 164s if m2!=m: 164s continue 164s 164s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 164s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 164s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_space_group_symop.id'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range2 = range(len(ciffile[__pycitems[0]])) 164s for ns in __loop_range2: 164s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 164s bxyz,tran = Closest( axyz,a2,ciffile) 164s 164s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 164s 164s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 164s 164s 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 }"] 164s 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 }'] 164s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 164s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 164s def Symop (n,t,ciffile): 164s d = drel_runtime.drel_add(t,5) 164s 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])) 164s 164s 164s return Symop 164s 164s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 164s def SymKey (s,ciffile): 164s if s=='.': 164s n = 1 164s 164s else: 164s n = int( s[0]) 164s 164s SymKey = n 164s 164s 164s return SymKey 164s 164s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 164s def SymLat (s,ciffile): 164s if s[0]==' ': 164s v = StarList([5,5,5]) 164s 164s else: 164s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 164s 164s SymLat = numpy.subtract(v,5) 164s 164s 164s return SymLat 164s 164s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 164s def Closest (v,w,ciffile): 164s d = numpy.subtract(v,w) 164s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 164s 164s Closest = list( [drel_runtime.drel_add(v,t),t]) 164s 164s 164s return Closest 164s 164s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 164s def AtomType (s,ciffile): 164s m = len( s) 164s n = 1 164s 164s if m>1 and s[1] not in '0123456789': 164s n = 2 164s 164s 164s if m>2 and s[2] in '+-': 164s n = 3 164s 164s 164s if m>3 and s[3] in '+-': 164s n = 4 164s 164s 164s AtomType = s[0:n] 164s 164s 164s return AtomType 164s 164s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 164s def SeitzFromJones (j,ciffile): 164s joneschrs = "123456xyz/,+- " 164s 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') 164s 164s axis = 0 164s 164s sign = 1 164s 164s inum = 0 164s 164s for i in range(0,numpy.subtract(len( j),1)+1,1): 164s c = j[i] 164s if c not in joneschrs: 164s print( 'illegal char in symmetry xyz') 164s 164s 164s if c==' ': 164s continue 164s 164s 164s if c==',': 164s axis = drel_runtime.aug_add(axis,1) 164s inum = 0 164s 164s sign = 1 164s 164s 164s elif c=='+': 164s sign = drel_runtime.drel_dot(+1,1) 164s 164s elif c=='-': 164s sign = drel_runtime.drel_dot(-1,1) 164s 164s elif c=='x': 164s s[axis,0] = sign 164s 164s elif c=='y': 164s s[axis,1] = sign 164s 164s elif c=='z': 164s s[axis,2] = sign 164s 164s else: 164s if inum==0: 164s m = int( c) 164s 164s if inum==1 and c!='/': 164s print( 'illegal num in symmetry xyz') 164s 164s 164s if inum==2: 164s n = int( c) 164s if n==5: 164s print( 'illegal translation in symmetry xyz') 164s 164s 164s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 164s 164s sign = 1 164s 164s 164s 164s inum = drel_runtime.aug_add(inum,1) 164s 164s 164s 164s 164s 164s SeitzFromJones = s 164s 164s 164s return SeitzFromJones 164s 164s Set sub_subject to space_group_symop 164s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 164s def SymEquiv (c,x,ciffile): 164s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 164s 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)) 164s 164s 164s return SymEquiv 166s . 166s CIF_CORE3.0.06 is a DDLm dictionary 166s Import mode All applied to following frames 166s ['_atom_type.radius_bond', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_diffrn_source.target', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_2', '_cell.length_c_su', '_refln.index_k', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c1', '_atom_site_aniso.b_13_su', '_atom_type.element_symbol', '_atom_site.fract_z', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_matrix.ub_22', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.b_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_reflns.limit_l_min', '_atom_site.cartn_z_su', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.counts_net', '_atom_site.fract_y', '_geom_bond.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_atom_sites_cartn_transform.mat_31', '_geom_angle.site_symmetry_3', '_diffrn_orient_matrix.ub_12', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_12', '_diffrn_refln.counts_total', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.u_13', '_atom_type.atomic_mass', '_cell.length_a_su', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_geom_contact.site_symmetry_1', '_atom_sites_fract_transform.mat_13', '_atom_site.label_component_1', '_atom_site_aniso.b_12_su', '_geom_torsion.site_symmetry_3', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.index_l', '_atom_site.fract_z_su', '_atom_site_aniso.b_23', '_atom_site_aniso.u_23_su', '_atom_site.fract_y_su', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11', '_atom_type_scat.hi_ang_fox_c2', '_display_colour.green', '_atom_sites_cartn_transform.mat_32', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_h', '_geom_angle.site_symmetry_1', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_omega', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_a4', '_atom_type.electron_count', '_diffrn_reflns_transf_matrix.13', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_display_colour.blue', '_atom_site.label_component_6', '_cell.length_c', '_diffrn_reflns.limit_k_min', '_exptl_crystal_face.index_k', '_diffrn_standard_refln.index_l', '_atom_site.cartn_y_su', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_geom_angle.atom_site_label_1', '_diffrn_standard_refln.index_k', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.index_k', '_geom_torsion.atom_site_label_2', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_omega', '_atom_sites_fract_transform.mat_21', '_geom_contact.atom_site_label_1', '_atom_site.fract_x', '_space_group.name_h-m_ref', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_33', '_diffrn_reflns.limit_k_max', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_12', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_22', '_diffrn_refln.angle_theta', '_diffrn_reflns_transf_matrix.21', '_cell.angle_beta_su', '_geom_hbond.atom_site_label_d', '_atom_site_aniso.b_12', '_atom_site_aniso.b_11_su', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_matrix.ub_31', '_atom_site.label_component_3', '_atom_site.label_component_0', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_atom_type_scat.cromer_mann_a2', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b1', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_atom_sites_cartn_transform.mat_11', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell.length_b', '_diffrn_reflns.limit_l_max', '_diffrn_refln.counts_peak', '_model_site.display_colour', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_site.cartn_x_su', '_geom_hbond.site_symmetry_a', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_3', '_atom_sites_cartn_transform.mat_13', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_23', '_display_colour.hue', '_cell.length_b_su', '_geom_torsion.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_reflns.limit_k_min', '_atom_site.label', '_atom_site_aniso.u_23', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.b_33', '_cell.angle_gamma_su', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_2', '_diffrn_refln.index_k', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.site_symmetry_4', '_model_site.symop', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_refln.counts_bg_1', '_refln.index_h', '_cell.angle_beta', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_33', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_h', '_cell.angle_alpha', '_diffrn_orient_refln.index_l', '_display_colour.red', '_exptl_crystal_face.diffr_psi', '_cell.angle_alpha_su', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_atom_site.label_component_5', '_atom_site_aniso.b_13', '_geom_bond.site_symmetry_2', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_33_su', '_geom_hbond.site_symmetry_d', '_atom_site.cartn_z', '_cell_measurement_refln.index_k', '_geom_angle.site_symmetry_2', '_geom_angle.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.index_h', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_22_su', '_reflns.limit_h_min', '_atom_sites_fract_transform.mat_31', '_refln.index_l'] 166s COM_VAL1.4.05 is a DDLm dictionary 166s Import mode All applied to following frames 166s [] 166s Loopable cats:[] 166s Expansion list:{} 166s Expansion cat/obj values: {} 166s Keys for categories{} 166s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_enum.cif to cached dictionaries 166s TEMPL_ATTR1.4.08 is a DDLm dictionary 166s Import mode All applied to following frames 166s [] 166s Loopable cats:[] 166s Expansion list:{} 166s Expansion cat/obj values: {} 166s Keys for categories{} 166s Added file:///tmp/autopkgtest.wPR142/build.1Sr/src/dictionaries/templ_attr.cif to cached dictionaries 166s Loopable cats:['geom_angle', 'chemical_conn_atom', 'diffrn_standard_refln', 'publ_contact_author', 'geom_hbond', 'geom_contact', 'space_group_wyckoff', 'cell_measurement_refln', 'diffrn_refln', 'refln', 'valence_param', 'publ_manuscript_incl_extra', 'valence_ref', 'reflns_scale', 'atom_site', 'audit_contact_author', 'space_group_generator', 'geom_bond', 'atom_type_scat', 'diffrn_orient_refln', 'diffrn_scale_group', 'atom_type', 'audit_author', 'diffrn_attenuator', 'display_colour', 'chemical_conn_bond', 'citation_author', 'citation', 'geom_torsion', 'space_group_symop', 'publ_author', 'refine_ls_class', 'reflns_shell', 'diffrn_radiation_wavelength', 'audit_link', 'publ_body', 'diffrn_reflns_class', 'citation_editor', 'exptl_crystal_face', 'model_site', 'journal_index', 'reflns_class', 'atom_site_aniso'] 166s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 166s Expansion cat/obj values: {('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo']} 166s Keys for categories{'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']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'valence_param': [['_valence_param.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'citation': [['_citation.id']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_link': [['_audit_link.block_code']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 166s Doing full dictionary initialisation 166s Target id: _geom_angle.value 166s Found explicit loop category alias: a for geom_angle 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Target id: _refine_diff.density_min 166s Target id: _refln.a_meas 166s Target id: geom_angle 166s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 166s dmin = ciffile['_geom.bond_distance_min'] 166s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_model_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range1 = range(len(ciffile[__pycitems[0]])) 166s for i in __loop_range1: 166s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 166s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_model_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range2 = range(len(ciffile[__pycitems[0]])) 166s for j in __loop_range2: 166s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 166s continue 166s 166s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 166s 166s d1 = numpy.linalg.norm( v1) 166s 166s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 166s continue 166s 166s 166s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 166s 166s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_model_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range3 = range(len(ciffile[__pycitems[0]])) 166s __loop_range3 = [a for a in __loop_range3 if a > j] 166s for k in __loop_range3: 166s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 166s continue 166s 166s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 166s 166s d2 = numpy.linalg.norm( v2) 166s 166s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 166s continue 166s 166s 166s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 166s 166s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 166s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 166s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 166s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 166s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 166s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 166s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 166s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 166s 166s 166s 166s 166s 166s 166s 166s 166s Target id: _atom_type_scat.dispersion 166s Found explicit loop category alias: s for atom_type_scat 166s Target id: _cell.convert_uij_to_betaij 166s Found explicit loop category alias: c for cell 166s Target id: _space_group_symop.r 166s Target id: _atom_sites_cartn_transform.mat_23 166s Target id: _atom_sites_cartn_transform.mat_31 166s Target id: _refln.b_meas 166s Target id: _atom_type_scat.cromer_mann_coeffs 166s Found explicit loop category alias: t for atom_type_scat 166s Target id: geom_contact 166s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 166s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_model_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range1 = range(len(ciffile[__pycitems[0]])) 166s for __pi1 in __loop_range1: 166s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 166s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 166s 166s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_model_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range2 = range(len(ciffile[__pycitems[0]])) 166s for __pi2 in __loop_range2: 166s if ciffile["_model_site.symop"][__pi2]!='1_555': 166s continue 166s 166s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 166s 166s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 166s 166s label = ciffile["_model_site.label"][__pi2] 166s 166s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_space_group_symop.id'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range3 = range(len(ciffile[__pycitems[0]])) 166s for ns in __loop_range3: 166s 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]) 166s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 166s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 166s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 166s tran = list( StarList([i,j,k])) 166s bxyz = drel_runtime.drel_add(axyz,tran) 166s 166s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 166s 166s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 166s 166s if dradc: 166s continue 166s 166s 166s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 166s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 166s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 166s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 166s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 166s 166s 166s 166s 166s 166s 166s 166s 166s 166s 166s 166s 166s Target id: _refln.f_meas 166s Target id: _atom_type_scat.hi_ang_fox_coeffs 166s Found explicit loop category alias: t for atom_type_scat 166s Target id: _geom_hbond.distance_ha 166s Found explicit loop category alias: g for geom_hbond 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Target id: _model_site.radius_contact 166s Found explicit loop category alias: m for model_site 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_type 166s Target id: _refln.hkl 166s Found explicit loop category alias: r for refln 166s Target id: _refln.form_factor_table 166s Found explicit loop category alias: r for refln 166s Target id: _atom_sites_fract_transform.vector 166s Found explicit loop category alias: t for atom_sites_fract_transform 166s Target id: _refln.f_complex 166s Found explicit loop category alias: r for refln 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_type_scat 166s Target id: _refln.a_calc 166s Target id: _refine_ls.f_calc_precision 166s Target id: _refln.f_calc 166s Target id: _cell_measurement_refln.hkl 166s Found explicit loop category alias: c for cell_measurement_refln 166s Target id: _cell.reciprocal_orthogonal_matrix 166s Target id: _cell.vector_b 166s Target id: _diffrn_standard_refln.hkl 166s Found explicit loop category alias: d for diffrn_standard_refln 166s Target id: _diffrn_refln.hkl 166s Found explicit loop category alias: a for diffrn_refln 166s Target id: _atom_sites_cartn_transform.vector 166s Target id: _atom_site.type_symbol 166s Target id: _cell.reciprocal_angle_alpha 166s Found explicit loop category alias: c for cell 166s Target id: _model_site.adp_matrix_beta 166s Found explicit loop category alias: m for model_site 166s Set sub_subject to atom_site 166s Set sub_subject to space_group_symop 166s Target id: _cell.convert_uiso_to_uij 166s Found explicit loop category alias: c for cell 166s Target id: _atom_sites_cartn_transform.mat_32 166s Target id: _atom_site_aniso.matrix_b 166s Found explicit loop category alias: a for atom_site_aniso 166s Target id: geom_bond 166s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 166s dmin = ciffile['_geom.bond_distance_min'] 166s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_model_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range1 = range(len(ciffile[__pycitems[0]])) 166s for i in __loop_range1: 166s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 166s __pyallitems = {'_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.display_colour', '_model_site.label', '_model_site.radius_contact', '_model_site.radius_bond'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_model_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range2 = range(len(ciffile[__pycitems[0]])) 166s for j in __loop_range2: 166s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 166s continue 166s 166s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 166s 166s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 166s continue 166s 166s 166s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 166s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 166s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 166s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 166s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 166s 166s 166s 166s 166s 166s 166s Target id: _cell.reciprocal_length_c 166s Target id: _model_site.cartn_xyz 166s Found explicit loop category alias: m for model_site 166s Target id: _atom_type.key 166s Target id: _atom_site.fract_xyz 166s Found explicit loop category alias: a for atom_site 166s Target id: _cell.reciprocal_length_a 166s Target id: _geom_contact.distance 166s Found explicit loop category alias: c for geom_contact 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Target id: _atom_sites_cartn_transform.mat_12 166s Target id: _display_colour.rgb 166s Found explicit loop category alias: c for display_colour 166s Target id: _space_group_symop.seitz_matrix 166s Target id: _exptl_crystal.density_diffrn 166s Target id: atom_type 166s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 166s typelist = list() 166s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_atom_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range1 = range(len(ciffile[__pycitems[0]])) 166s for __pi1 in __loop_range1: 166s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 166s if type not in typelist: 166s typelist = drel_runtime.aug_append(typelist,type) 166s 166s 166s 166s for type in copy(typelist): 166s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 166s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 166s 166s 166s 166s Target id: _diffrn_reflns.limit_max 166s Found explicit loop category alias: t for diffrn_reflns 166s Target id: _cell.metric_tensor 166s Found explicit loop category alias: c for cell 166s Target id: _atom_type_scat.dispersion_imag 166s Found explicit loop category alias: q for atom_type_scat 166s Target id: _diffrn_reflns_transf_matrix.tij 166s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 166s Target id: _model_site.fract_xyz 166s Found explicit loop category alias: m for model_site 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Target id: _model_site.adp_eigen_system 166s Target id: _atom_type_scat.dispersion_real 166s Found explicit loop category alias: q for atom_type_scat 166s Target id: _atom_type.radius_contact 166s Target id: _atom_sites_cartn_transform.matrix 166s Target id: _cell.vector_c 166s Target id: _refln.phase_calc 166s Target id: _geom_hbond.angle_dha 166s Found explicit loop category alias: a for geom_hbond 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Target id: geom_torsion 166s Syntax error at position 1410, line 171296 token =, value = 166s Surrounding text: .atom_site_label_1 = m1.label 166s .atom_site_label_2 *= m2.label 166s .atom_site_label_3 = m3.label 166s 166s Syntax error in method for geom_torsion; leaving as is 166s ("", 'SyntaxError()') 166s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 166s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 166s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 166s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 166s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 166s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 166s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 166s tok = call_errorfunc(self.errorfunc, errtoken, self) 166s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 166s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 166s r = errorfunc(token) 166s ^^^^^^^^^^^^^^^^ 166s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 166s raise SyntaxError 166s None 166s Target id: _cell.reciprocal_vector_a 166s Found explicit loop category alias: c for cell 166s Target id: _refine_diff.density_rms 166s Target id: _refln.f_squared_meas 166s Target id: _space_group_symop.rt 166s Target id: _cell.reciprocal_metric_tensor 166s Found explicit loop category alias: c for cell 166s Target id: _atom_site.site_symmetry_multiplicity 166s Found explicit loop category alias: a for atom_site 166s Target id: _atom_site.cartn_xyz 166s Found explicit loop category alias: a for atom_site 166s Target id: _atom_site.tensor_beta 166s Found explicit loop category alias: a for atom_site 166s Target id: _diffrn_orient_matrix.ubij 166s Found explicit loop category alias: o for diffrn_orient_matrix 166s Target id: _space_group.crystal_system 166s Target id: _cell.reciprocal_vector_c 166s Found explicit loop category alias: c for cell 166s Target id: _space_group_symop.t 166s Target id: _refln.f_squared_meas_su 166s Target id: _atom_sites_cartn_transform.mat_11 166s Target id: _atom_sites_cartn_transform.mat_21 166s Target id: _refine_ls.r_factor_all 166s Target id: _reflns.limit_min 166s Found explicit loop category alias: t for reflns 166s Target id: _refine_diff.density_max 166s Target id: _atom_sites_cartn_transform.mat_33 166s Target id: _diffrn_reflns.limit_min 166s Found explicit loop category alias: t for diffrn_reflns 166s Target id: _atom_sites_cartn_transform.mat_13 166s Target id: _space_group.multiplicity 166s Target id: _model_site.radius_bond 166s Found explicit loop category alias: m for model_site 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_type 166s Target id: _cell.atomic_mass 166s Target id: _refln.sin_theta_over_lambda 166s Found explicit loop category alias: r for refln 166s Target id: _atom_site_aniso.matrix_u 166s Found explicit loop category alias: a for atom_site_aniso 166s Target id: _refln.f_squared_calc 166s Target id: _diffrn_orient_refln.hkl 166s Found explicit loop category alias: a for diffrn_orient_refln 166s Target id: _atom_site_aniso.type_symbol 166s Target id: _cell.reciprocal_length_b 166s Target id: _atom_sites_fract_transform.matrix 166s Found explicit loop category alias: a for atom_sites_fract_transform 166s Target id: _geom_hbond.distance_da 166s Found explicit loop category alias: g for geom_hbond 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Target id: _atom_sites_cartn_transform.mat_22 166s Target id: _exptl_crystal_face.hkl 166s Found explicit loop category alias: f for exptl_crystal_face 166s Target id: _cell.reciprocal_vector_b 166s Found explicit loop category alias: c for cell 166s Target id: _refln.d_spacing 166s Target id: model_site 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_type 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_type 166s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 166s atomlist = list() 166s __pyallitems = {'_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.Cartn_y', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site.restraints', '_atom_site.fract_z', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.label_component_4', '_atom_site.attached_hydrogens', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site_aniso.U_23_su', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.constraints', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_flag', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site.disorder_assembly', '_atom_site.occupancy_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_1', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_22_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.Cartn_z_su', '_atom_site.fract_x', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.occupancy', '_atom_site.site_symmetry_order', '_atom_site.fract_z_su', '_atom_site.label', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_23_su'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_atom_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range1 = range(len(ciffile[__pycitems[0]])) 166s for __pi1 in __loop_range1: 166s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 166s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 166s 166s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 166s 166s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 166s 166s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 166s 166s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 166s 166s 166s molelist = list() 166s dmin = ciffile['_geom.bond_distance_min'] 166s m = 0 166s n = 0 166s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 166s if m1!=0: 166s continue 166s 166s m = drel_runtime.aug_add(m,1) 166s 166s n = drel_runtime.aug_add(n,1) 166s 166s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 166s 166s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 166s 166s while True: 166s connect = "no" 166s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 166s if m2!=m: 166s continue 166s 166s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 166s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 166s __pyallitems = {'_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_space_group_symop.id'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range2 = range(len(ciffile[__pycitems[0]])) 166s for ns in __loop_range2: 166s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 166s bxyz,tran = Closest( axyz,a2,ciffile) 166s 166s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 166s 166s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 166s 166s 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 }"] 166s 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 }'] 166s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 166s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 166s def Symop (n,t,ciffile): 166s d = drel_runtime.drel_add(t,5) 166s 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])) 166s 166s 166s return Symop 166s 166s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 166s def SymKey (s,ciffile): 166s if s=='.': 166s n = 1 166s 166s else: 166s n = int( s[0]) 166s 166s SymKey = n 166s 166s 166s return SymKey 166s 166s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 166s def SymLat (s,ciffile): 166s if s[0]==' ': 166s v = StarList([5,5,5]) 166s 166s else: 166s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 166s 166s SymLat = numpy.subtract(v,5) 166s 166s 166s return SymLat 166s 166s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 166s def Closest (v,w,ciffile): 166s d = numpy.subtract(v,w) 166s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 166s 166s Closest = list( [drel_runtime.drel_add(v,t),t]) 166s 166s 166s return Closest 166s 166s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 166s def AtomType (s,ciffile): 166s m = len( s) 166s n = 1 166s 166s if m>1 and s[1] not in '0123456789': 166s n = 2 166s 166s 166s if m>2 and s[2] in '+-': 166s n = 3 166s 166s 166s if m>3 and s[3] in '+-': 166s n = 4 166s 166s 166s AtomType = s[0:n] 166s 166s 166s return AtomType 166s 166s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 166s def SeitzFromJones (j,ciffile): 166s joneschrs = "123456xyz/,+- " 166s 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') 166s 166s axis = 0 166s 166s sign = 1 166s 166s inum = 0 166s 166s for i in range(0,numpy.subtract(len( j),1)+1,1): 166s c = j[i] 166s if c not in joneschrs: 166s print( 'illegal char in symmetry xyz') 166s 166s 166s if c==' ': 166s continue 166s 166s 166s if c==',': 166s axis = drel_runtime.aug_add(axis,1) 166s inum = 0 166s 166s sign = 1 166s 166s 166s elif c=='+': 166s sign = drel_runtime.drel_dot(+1,1) 166s 166s elif c=='-': 166s sign = drel_runtime.drel_dot(-1,1) 166s 166s elif c=='x': 166s s[axis,0] = sign 166s 166s elif c=='y': 166s s[axis,1] = sign 166s 166s elif c=='z': 166s s[axis,2] = sign 166s 166s else: 166s if inum==0: 166s m = int( c) 166s 166s if inum==1 and c!='/': 166s print( 'illegal num in symmetry xyz') 166s 166s 166s if inum==2: 166s n = int( c) 166s if n==5: 166s print( 'illegal translation in symmetry xyz') 166s 166s 166s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 166s 166s sign = 1 166s 166s 166s 166s inum = drel_runtime.aug_add(inum,1) 166s 166s 166s 166s 166s 166s SeitzFromJones = s 166s 166s 166s return SeitzFromJones 166s 166s Set sub_subject to space_group_symop 166s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 166s def SymEquiv (c,x,ciffile): 166s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 166s 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)) 166s 166s 166s return SymEquiv 166s 166s demo_dic0.1.1 is a DDLm dictionary 166s Import mode All applied to following frames 166s [] 166s Loopable cats:['diffrn_scan_simple_frames', 'array_structure_list', 'diffrn_detector_element', 'full_frame', 'simple_array_axis', 'diffrn_detector_monolithic', 'diffrn_detector', 'scan_array_data', 'diffrn_data_frame', 'diffrn_scan_axis', 'diffrn_refln', 'diffrn_scan', 'diffrn_measurement', 'detector_axis', 'array_intensities', 'diffrn_scan_frame', 'goniometer_axis', 'diffrn_measurement_axis', 'diffrn_radiation_wavelength', 'diffrn_scan_simple', 'array_structure_list_section', 'diffrn_radiation', 'simple_data_axis', 'diffrn_scan_frame_axis', 'array_data', 'array_structure_list_axis', 'diffrn_scan_frame_monitor', 'array_structure', 'diffrn_detector_axis', 'diffrn_detector_monolithic_element', 'axis', 'array_element_size'] 166s Expansion list:{} 166s Expansion cat/obj values: {} 166s Keys for categories{'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'detector_axis': [['_detector_axis.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'axis': [['_axis.id', '_axis.equipment']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']]} 166s Doing full dictionary initialisation 166s Target id: diffrn_scan_simple_frames 166s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 166s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_scan_array_data.scan_id'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range1 = range(len(ciffile[__pycitems[0]])) 166s for __pi1 in __loop_range1: 166s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 166s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 166s __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)]]}) 166s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 166s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 166s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 166s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 166s __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))])]}) 166s 166s 166s 166s 166s Target id: _diffrn_detector_element.key 166s Target id: _diffrn_scan.frame_id_start 166s Found explicit loop category alias: ds for diffrn_scan 166s Target id: _axis.key 166s Target id: _axis.offset_convention2 166s Target id: simple_array_axis 166s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 166s seen_sets = list() 166s seen_axes = list() 166s coupled_sets = list() 166s __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range1 = range(len(ciffile[__pycitems[0]])) 166s for __pi1 in __loop_range1: 166s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 166s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 166s 166s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 166s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 166s 166s else: 166s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 166s 166s 166s 166s coupled_axes = list() 166s __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range2 = range(len(ciffile[__pycitems[0]])) 166s for __pi2 in __loop_range2: 166s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 166s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 166s 166s 166s __pyallitems = {'_axis.id', '_axis.system', '_axis.offset[3]', '_axis.type', '_axis.rotation_axis', '_axis.vector[1]', '_axis.offset[2]', '_axis.depends_on', '_axis.offset_convention2', '_axis.rotation', '_axis.equipment_component', '_axis.offset', '_axis.vector', '_axis.equipment', '_axis.offset[1]', '_axis.vector[3]', '_axis.key', '_axis.vector_convention2', '_axis.vector[2]'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_axis.id'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range2 = range(len(ciffile[__pycitems[0]])) 166s for __pi2 in __loop_range2: 166s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 166s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 166s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 166s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 166s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 166s 166s 166s 166s 166s Target id: _axis.offset 166s Target id: scan_array_data 166s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 166s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range1 = range(len(ciffile[__pycitems[0]])) 166s for __pi1 in __loop_range1: 166s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 166s 166s 166s 166s Target id: _diffrn_data_frame.detector_element_key 166s Target id: _full_frame.scan_id 166s Target id: _diffrn_scan_simple.axis_id 166s Found explicit loop category alias: dss for diffrn_scan_simple 166s Target id: _axis.vector[2] 166s Target id: _array_structure_list.id 166s Target id: diffrn_scan_frame 166s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 166s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 166s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 166s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 166s 166s 166s 166s Target id: _full_frame.frame_id 166s Target id: simple_data_axis 166s Set sub_subject to diffrn_scan 166s Set sub_subject to full_frame 166s Set sub_subject to diffrn_scan_simple 166s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 166s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_scan_array_data.scan_id'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range1 = range(len(ciffile[__pycitems[0]])) 166s for __pi1 in __loop_range1: 166s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 166s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 166s 166s frame_key = StarList([scan_id,one_frame_id]) 166s 166s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 166s 166s maxprec = 0 166s 166s __pyallitems = {'_array_structure_list.id', '_array_structure_list.dimension', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.axis_set_id'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_array_structure_list.array_id'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range2 = range(len(ciffile[__pycitems[0]])) 166s for __pi2 in __loop_range2: 166s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 166s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 166s precedence = ciffile["_array_structure_list.precedence"][__pi2] 166s 166s maxprec = max( StarList([maxprec,precedence])) 166s 166s __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range3 = range(len(ciffile[__pycitems[0]])) 166s for __pi3 in __loop_range3: 166s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 166s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 166s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 166s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 166s 166s 166s 166s 166s 166s 166s 166s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 166s __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')]}) 166s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 166s 166s 166s 166s 166s Target id: _array_structure_list_axis.id 166s Target id: _axis.vector 166s Target id: _diffrn_scan.number_of_detectors 166s Target id: array_data 166s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 166s __pyallitems = {'_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range2 = range(len(ciffile[__pycitems[0]])) 166s for __pi2 in __loop_range2: 166s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 166s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 166s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 166s 166s 166s 166s 166s Target id: _axis.vector[1] 166s Target id: _diffrn_data_frame.key 166s Found explicit loop category alias: ddf for diffrn_data_frame 166s Target id: _diffrn_detector_monolithic_element.key 166s Target id: _axis.vector[3] 166s Target id: _simple_array_axis.vector_convention2 166s Found explicit loop category alias: saa for simple_array_axis 166s Target id: _full_frame.id 166s Target id: _simple_array_axis.offset_convention2 166s Found explicit loop category alias: saa for simple_array_axis 166s Target id: _diffrn_detector.number_of_elements 166s Found explicit loop category alias: dd for diffrn_detector 166s Target id: _scan_array_data.array_data 166s Found explicit loop category alias: sad for scan_array_data 166s Set sub_subject to diffrn_scan 166s Set sub_subject to diffrn_scan_frame 166s Set sub_subject to full_frame 166s Set sub_subject to array_data 166s Target id: _diffrn_scan_axis.key 166s Target id: _diffrn_scan.number_of_scanned_axes 166s Found explicit loop category alias: ds for diffrn_scan 166s Target id: _diffrn_scan_frame.key 166s Target id: _diffrn_scan_simple_frames.id 166s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 166s Target id: _axis.vector_convention2 166s All recursive calls will set allow_defaults to False 166s Recursion watch: call stack: ['_detector_axis.id'] 166s Aliases for _detector_axis.id: [] 166s **Now constructing category detector_axis using DDLm attributes** 166s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 166s Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] 166s Aliases for _axis.key: [] 166s Executing function for _axis.key: 166s _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'] 166s _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 166s Function passed variables 'goniometer_phi' 'goniometer' 166s Function passed variables 'source' 'source' 166s Function passed variables 'gravity' 'gravity' 166s Function passed variables 'detector_z' 'detector' 166s Function passed variables 'detector_y' 'detector' 166s Function passed variables 'detector_x' 'detector' 166s Function passed variables 'detector_pitch' 'detector' 166s Function passed variables 'element_x' 'detector' 166s Function passed variables 'element_y' 'detector' 166s Adding _axis.key, found pre-existing names: ['_axis.vector[2]', '_axis.offset[3]', '_axis.offset[1]', '_axis.id', '_axis.offset[2]', '_axis.vector[1]', '_axis.equipment', '_axis.vector[3]', '_axis.type', '_axis.depends_on'] 166s _axis.vector[2]: is_value False provide_value False value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 166s _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']] 166s 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']} 166s 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']] 166s Source dataname set: {'id', 'equipment', 'vector', 'type', 'offset_convention2', 'offset_3', 'offset_1', 'vector_convention2', 'rotation_axis', 'equipment_component', 'vector_2', 'offset_2', 'vector_3', 'depends_on', 'offset', 'key', 'vector_1', 'system', 'rotation'} 166s Target dataname set: {'id', 'vector_convention2', 'vector', 'type', 'offset'} 166s Projecting through following datanames from axis to detector_axis{'vector_convention2', 'vector', 'type', 'offset'} 166s _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']] 166s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] 166s Aliases for _axis.vector_convention2: [] 166s Executing function for _axis.vector_convention2: 166s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2', '_axis.vector'] 166s Aliases for _axis.vector: [] 166s Executing function for _axis.vector: 166s _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 166s _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 166s _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 166s Function passed variables 1.0 0.0 0.0 166s Function passed variables 0.0 0.0 1.0 166s Function passed variables 0.0 -1.0 0.0 166s Function passed variables 0.0 0.0 -1.0 166s Function passed variables 0.0 1.0 0.0 166s Function passed variables 1.0 0.0 0.0 166s Function passed variables 0.0 1.0 0.0 166s Function passed variables 1.0 0.0 0.0 166s Function passed variables 0.0 1.0 0.0 166s Adding _axis.vector, found pre-existing names: ['_axis.key', '_axis.vector[2]', '_axis.offset[3]', '_axis.offset[1]', '_axis.id', '_axis.offset[2]', '_axis.vector[1]', '_axis.equipment', '_axis.vector[3]', '_axis.type', '_axis.depends_on'] 166s _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']] 166s _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]] 166s 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']} 166s 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]] 166s Function passed variables [1.0, 0.0, 0.0] 166s Multiply -1 and 1 166s Multiply -1 and 1 166s Multiply [1.0, 0.0, 0.0] and array([[-1, 0, 0], 166s [ 0, 1, 0], 166s [ 0, 0, -1]]) 166s Function passed variables [0.0, 0.0, 1.0] 166s Multiply -1 and 1 166s Multiply -1 and 1 166s Multiply [0.0, 0.0, 1.0] and array([[-1, 0, 0], 166s [ 0, 1, 0], 166s [ 0, 0, -1]]) 166s Function passed variables [0.0, -1.0, 0.0] 166s Multiply -1 and 1 166s Multiply -1 and 1 166s Multiply [0.0, -1.0, 0.0] and array([[-1, 0, 0], 166s [ 0, 1, 0], 166s [ 0, 0, -1]]) 166s Function passed variables [0.0, 0.0, -1.0] 166s Multiply -1 and 1 166s Multiply -1 and 1 166s Multiply [0.0, 0.0, -1.0] and array([[-1, 0, 0], 166s [ 0, 1, 0], 166s [ 0, 0, -1]]) 166s Function passed variables [0.0, 1.0, 0.0] 166s Multiply -1 and 1 166s Multiply -1 and 1 166s Multiply [0.0, 1.0, 0.0] and array([[-1, 0, 0], 166s [ 0, 1, 0], 166s [ 0, 0, -1]]) 166s Function passed variables [1.0, 0.0, 0.0] 166s Multiply -1 and 1 166s Multiply -1 and 1 166s Multiply [1.0, 0.0, 0.0] and array([[-1, 0, 0], 166s [ 0, 1, 0], 166s [ 0, 0, -1]]) 166s Function passed variables [0.0, 1.0, 0.0] 166s Multiply -1 and 1 166s Multiply -1 and 1 166s Multiply [0.0, 1.0, 0.0] and array([[-1, 0, 0], 166s [ 0, 1, 0], 166s [ 0, 0, -1]]) 166s Function passed variables [1.0, 0.0, 0.0] 166s Multiply -1 and 1 166s Multiply -1 and 1 166s Multiply [1.0, 0.0, 0.0] and array([[-1, 0, 0], 166s [ 0, 1, 0], 166s [ 0, 0, -1]]) 166s Function passed variables [0.0, 1.0, 0.0] 166s Multiply -1 and 1 166s Multiply -1 and 1 166s Multiply [0.0, 1.0, 0.0] and array([[-1, 0, 0], 166s [ 0, 1, 0], 166s [ 0, 0, -1]]) 166s Adding _axis.vector_convention2, found pre-existing names: ['_axis.key', '_axis.vector[2]', '_axis.offset[3]', '_axis.offset[1]', '_axis.id', '_axis.offset[2]', '_axis.vector', '_axis.vector[1]', '_axis.equipment', '_axis.vector[3]', '_axis.type', '_axis.depends_on'] 166s _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']] 166s _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]] 166s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 166s 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]] 166s _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']] 166s _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]] 166s _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']] 166s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 166s _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']] 166s Recursion watch: call stack: ['_detector_axis.id', '_axis.offset'] 166s Aliases for _axis.offset: [] 166s Executing function for _axis.offset: 166s _axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0'] 166s _axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 166s _axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 166s Function passed variables 0.0 0.0 0.0 166s Function passed variables 0.0 0.0 0.0 166s Function passed variables 0.0 0.0 0.0 166s Function passed variables 0.0 0.0 0.0 166s Function passed variables 0.0 0.0 0.0 166s Function passed variables 0.0 0.0 0.0 166s Function passed variables 0.0 0.0 0.0 166s Function passed variables -105.108 107.865 0.0 166s Function passed variables 0.0 0.0 0.0 166s Adding _axis.offset, found pre-existing names: ['_axis.key', '_axis.vector[2]', '_axis.offset[3]', '_axis.offset[1]', '_axis.id', '_axis.offset[2]', '_axis.vector', '_axis.vector[1]', '_axis.equipment', '_axis.vector[3]', '_axis.type', '_axis.depends_on', '_axis.vector_convention2'] 166s _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']] 166s _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]] 166s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 166s 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]] 166s Adding _detector_axis.id, found pre-existing names: [] 166s _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']] 166s _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']] 166s _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']] 166s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id']} 166s Adding _detector_axis.vector_convention2, found pre-existing names: ['_detector_axis.id'] 166s _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']] 166s _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]] 166s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector_convention2']}. 166s Adding _detector_axis.vector, found pre-existing names: ['_detector_axis.id', '_detector_axis.vector_convention2'] 166s _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']] 166s _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]] 166s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector_convention2', '_detector_axis.vector']} 166s Adding _detector_axis.type, found pre-existing names: ['_detector_axis.vector', '_detector_axis.id', '_detector_axis.vector_convention2'] 166s _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]] 166s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 166s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector_convention2', '_detector_axis.vector', '_detector_axis.type']} 166s Adding _detector_axis.offset, found pre-existing names: ['_detector_axis.vector', '_detector_axis.id', '_detector_axis.vector_convention2', '_detector_axis.type'] 166s _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]] 166s _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]] 167s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector_convention2', '_detector_axis.vector', '_detector_axis.type', '_detector_axis.offset']}....... 167s Fixing item order for ['_detector_axis.id'] 167s **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_convention2': [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.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]]} 167s 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']] 167s q is [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 167s DDL_DIC3.11.05 is a DDLm dictionary 167s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 167s Expansion list:{} 167s Expansion cat/obj values: {} 167s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 167s DDL_DIC3.11.05 is a DDLm dictionary 167s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 167s Expansion list:{} 167s Expansion cat/obj values: {} 167s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 167s DDL_DIC3.11.05 is a DDLm dictionary 167s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 167s Expansion list:{} 167s Expansion cat/obj values: {} 167s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 167s DDL_DIC3.11.05 is a DDLm dictionary 167s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 167s Expansion list:{} 167s Expansion cat/obj values: {} 167s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 167s DDL_DIC3.11.05 is a DDLm dictionary 167s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 167s Expansion list:{} 167s Expansion cat/obj values: {} 167s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 167s DDL_DIC3.11.05 is a DDLm dictionary 167s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 167s Expansion list:{} 167s Expansion cat/obj values: {} 167s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 167s New name: _external_cat.junkjunk 167s New name: _some_other_cat.more_junk 167s 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'] 167s DDL_DIC3.11.05 is a DDLm dictionary 167s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 167s Expansion list:{} 167s Expansion cat/obj values: {} 167s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 167s DDL_DIC3.11.05 is a DDLm dictionary 168s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref']........ 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 168s DDL_DIC3.11.05 is a DDLm dictionary 168s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 168s DDL_DIC3.11.05 is a DDLm dictionary 168s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 168s DDL_DIC3.11.08 is a DDLm dictionary 168s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 168s DDL_DIC3.11.05 is a DDLm dictionary 168s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 168s DDL_DIC3.11.05 is a DDLm dictionary 168s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 168s DDL_DIC3.11.05 is a DDLm dictionary 168s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 168s New name: _external_cat.junkjunk 168s DDL_DIC3.11.05 is a DDLm dictionary 168s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 168s New name: _description.junkjunk 168s Real name for new definition is _description.junkjunk 168s DDL_DIC3.11.05 is a DDLm dictionary 168s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 168s DDL_DIC3.11.05 is a DDLm dictionary 168s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 168s New name: _description.junkjunk 168s 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/python3.12/unittest/case.py:586: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 168s self.setUp() 168s ResourceWarning: Enable tracemalloc to get the object allocation traceback 168s ............../tmp/autopkgtest.wPR142/build.1Sr/src/TestPyCIFRW.py:752: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 168s cif_as_text = open('tests/test.cif','r').read() 168s ResourceWarning: Enable tracemalloc to get the object allocation traceback 168s .....6:17: Trying to find one of data_value_1, start_sc_line 168s > _item_3 [can_have_bracket_here_if_1.0] 168s > ^ 168s ....6:17: Trying to find one of data_value_1, start_sc_line 168s > _item_3 [can_have_bracket_here_if_1.0] 168s > ^ 168s ............................ 168s Writing DDL_DIC, 168s All blocks output. 168s DDL_DIC3.11.05 is a DDLm dictionary 168s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 168s DDL_DIC3.11.05 is a DDLm dictionary 168s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 168s DDL_DIC3.11.05 is a DDLm dictionary 168s Loopable cats:['category_key', 'alias', 'enumeration_set', 'dictionary_audit', 'method', 'dictionary_valid', 'enumeration_default', 'description_example', 'dictionary_xref'] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{'category_key': [['_category_key.name']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']]} 168s [(5.65, None), (-76.24, 0.03), (8.0, 2.0), (6240.0, 30.0), (552000.0, 2000.0)] 168s WARNING: ValidCifFile will be removed in the next release. 168s anbf_novel1.0 is a DDL1 dictionary 168s 1 invalid items found 168s 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s WARNING: tests/test3_latin1.cif violates standard (latin1 encoding instead of UTF8). 168s Writing Testblock, 168s All blocks output. 168s Writing tough_one, 168s Found line folded string for prefixing... 168s All blocks output. 168s Found prefix CIF:> 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Test, 168s All blocks output. 168s 168s loop_ 168s _Item_Name_1 168s _item_name#2 168s _item_%$#3 168s 1 'hello' 15.462 168s 2 'good_bye' -99.34 168s 3 'a space' 10804 168s 4 '# 4' 0.0001 168s _non_loop_item 'Non loop string item' 168s _number_item 15.65 168s _planet 'Saturn' 168s _satellite 'Titan' 168s _rings 'True' 168s loop_ 168s _ck_1 168s _Ck_2 168s _stuff 168s '1' 'ho' 'Q' 168s '1' 'ho' 'W' 168s '1' 'ho' 'E' 168s '2' 'ho' 'R' 168s '2' 'ho' 'T' 168s '2' 'ho' 'Y' 168s '3' 'ho' 'U' 168s '3' 'ho' 'I' 168s '3' 'ho' 'O' 168s Compound keyed packet: ['2', 'b', 'Y'] 168s Keyed packet: [2, 'good_bye', -99.34] 168s Test pack: [1, 'hello', 15.462] 168s Test pack: [2, 'good_bye', -99.34] 168s Test pack: [3, 'a space', 10804] 168s Test pack: [4, '# 4', 0.0001] 168s Keyed packet: ['C4A', '0.7192(3)', '-0.0050(2)', '0.9236(3)', '0.0383(7)', 'Uani', 'd', '.', '1', '.', '.', 'C'] 168s Keyed packet: ['C4A', '0.0371(16)', '0.0312(15)', '0.0445(17)', '-0.0042(12)', '-0.0060(13)', '-0.0019(13)'] 168s Before packet removal 168s 168s loop_ 168s _Item_Name_1 168s _item_name#2 168s _item_%$#3 168s 1 'hello' 15.462 168s 2 'good_bye' -99.34 168s 3 'a space' 10804 168s 4 '# 4' 0.0001 168s _non_loop_item 'Non loop string item' 168s _number_item 15.65 168s _planet 'Saturn' 168s _satellite 'Titan' 168s _rings 'True' 168s loop_ 168s _ck_1 168s _Ck_2 168s _stuff 168s '1' 'r' 'Q' 168s '1' 'g' 'W' 168s '1' 'b' 'E' 168s '2' 'r' 'R' 168s '2' 'g' 'T' 168s '2' 'b' 'Y' 168s '3' 'r' 'U' 168s '3' 'g' 'I' 168s '3' 'b' 'O' 168s After packet 3 removal: 168s Keyed packet: [2, 'good_bye', -99.34] 168s Keyed packet: [4, '# 4', 0.0001] 168s After packet removal: 168s 168s loop_ 168s _Item_Name_1 168s _item_name#2 168s _item_%$#3 168s 1 'hello' 15.462 168s 2 'good_bye' -99.34 168s 4 '# 4' 0.0001 168s _non_loop_item 'Non loop string item' 168s _number_item 15.65 168s _planet 'Saturn' 168s _satellite 'Titan' 168s _rings 'True' 168s loop_ 168s _ck_1 168s _Ck_2 168s _stuff 168s '1' 'r' 'Q' 168s '1' 'g' 'W' 168s '1' 'b' 'E' 168s '2' 'r' 'R' 168s '2' 'g' 'T' 168s '2' 'b' 'Y' 168s '3' 'r' 'U' 168s '3' 'g' 'I' 168s '3' 'b' 'O' 168s Writing Toplevel, 168s All blocks output. 168s 168s ########################################################################## 168s # Crystallographic Information Format file 168s # Produced by PyCifRW module 168s # 168s # This is a CIF file. CIF has been adopted by the International 168s # Union of Crystallography as the standard for data archiving and 168s # transmission. 168s # 168s # For information on this file format, follow the CIF links at 168s #. http://www.iucr.org 168s ########################################################################## 168s 168s data_Toplevel 168s 168s 168s save_1 168s 168s _s1_item1 b 168s 168s save_ 168s 168s 168s save_12 168s 168s _s12_item1 c 168s 168s save_ 168s 168s 168s save_13 168s 168s _s13_item1 d 168s 168s save_ 168s 168s 168s save_2 168s 168s _s2_item1 f 168s 168s save_ 168s 168s 168s save_21 168s 168s _s21_item1 g 168s 168s save_ 168s 168s 168s save_211 168s 168s _s211_item1 h 168s 168s save_ 168s 168s 168s save_212 168s 168s _s212_item1 i 168s 168s save_ 168s 168s 168s save_22 168s 168s _s22_item1 j 168s 168s save_ 168s 168s 168s save_toplevel 168s 168s _item_1 k 168s 168s save_ 168s 168s _item_1 a 168s _item_2 e..../tmp/autopkgtest.wPR142/build.1Sr/src/TestPyCIFRW.py:840: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 168s open(self.testfile,"w").write(self.cf.WriteOut()) 168s ResourceWarning: Enable tracemalloc to get the object allocation traceback 168s ./tmp/autopkgtest.wPR142/build.1Sr/src/TestPyCIFRW.py:820: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 168s open(self.testfile,"w").write(self.cf.WriteOut()) 168s ResourceWarning: Enable tracemalloc to get the object allocation traceback 168s ./tmp/autopkgtest.wPR142/build.1Sr/src/TestPyCIFRW.py:831: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 168s open(self.testfile,"w").write(self.cf.WriteOut()) 168s ResourceWarning: Enable tracemalloc to get the object allocation traceback 168s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 168s > _item_1 ''' ''' ''' 168s > ^ 168s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 168s > _item_1 """ """ """ 168s > ^ 168s ./tmp/autopkgtest.wPR142/build.1Sr/src/TestPyCIFRW.py:949: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 168s s = open("tests/cif_template.cif","r").read() 168s ResourceWarning: Enable tracemalloc to get the object allocation traceback 168s ./usr/lib/python3/dist-packages/CifFile/StarFile.py:2413: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 168s template_string = open(template_file).read() 168s ResourceWarning: Enable tracemalloc to get the object allocation traceback 168s .. 168s ---------------------------------------------------------------------- 168s Ran 182 tests in 69.843s 168s 168s OK (skipped=1, expected failures=2) 168s 168s Writing testblock, 168s All blocks output. 168s Writing testblock, 168s All blocks output. 168s vector is ['1', '2', '3'] 168s Writing testblock, 168s All blocks output. 168s vector is [['1', '2', '3'], ['11', '12', '13'], ['-1.0', '1.0', '0.0']] 168s next end 1 168s next end 78 168s Start 11, last_end 1 168s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 168s Start 29, last_end 1 168s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 168s next end 1 168s next end 78 168s Start 11, last_end 1 168s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 168s Start 29, last_end 1 168s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 168s next end 1 168s next end 78 168s Start 11, last_end 1 168s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 168s Start 29, last_end 1 168s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 168s Writing test, 168s All blocks output. 169s autopkgtest [05:46:02]: test command1: -----------------------] 170s autopkgtest [05:46:03]: test command1: - - - - - - - - - - results - - - - - - - - - - 170s command1 PASS 170s autopkgtest [05:46:03]: test pybuild-autopkgtest: preparing testbed 171s Reading package lists... 172s Building dependency tree... 172s Reading state information... 172s Starting pkgProblemResolver with broken count: 0 172s Starting 2 pkgProblemResolver with broken count: 0 172s Done 172s The following additional packages will be installed: 172s autoconf automake autopoint autotools-dev build-essential cpp cpp-14 172s cpp-14-x86-64-linux-gnu cpp-x86-64-linux-gnu debhelper debugedit 172s dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-14 172s g++-14-x86-64-linux-gnu g++-x86-64-linux-gnu gcc gcc-14 172s gcc-14-x86-64-linux-gnu gcc-x86-64-linux-gnu gettext iconx intltool-debian 172s libarchive-zip-perl libasan8 libcc1-0 libdebhelper-perl libexpat1-dev 172s libfile-stripnondeterminism-perl libgcc-14-dev libgomp1 libhwasan0 libisl23 172s libitm1 libjs-jquery libjs-sphinxdoc libjs-underscore liblsan0 libmpc3 172s libpython3-all-dev libpython3-dev libpython3.12-dev libquadmath0 172s libstdc++-14-dev libtool libtsan2 libubsan1 libxpm4 m4 noweb po-debconf 172s pybuild-plugin-autopkgtest python3-all python3-all-dev python3-dev 172s python3-iniconfig python3-packaging python3-pluggy python3-pytest 172s python3.12-dev tex-common zlib1g-dev 172s Suggested packages: 172s autoconf-archive gnu-standards autoconf-doc cpp-doc gcc-14-locales 172s cpp-14-doc dh-make flit python3-build python3-installer python3-wheel 172s g++-multilib g++-14-multilib gcc-14-doc gcc-multilib manpages-dev flex bison 172s gdb gcc-doc gcc-14-multilib gdb-x86-64-linux-gnu gettext-doc libasprintf-dev 172s libgettextpo-dev libstdc++-14-doc libtool-doc gfortran | fortran95-compiler 172s gcj-jdk m4-doc libmail-box-perl 172s Recommended packages: 172s libarchive-cpio-perl javascript-common libltdl-dev texlive 172s libmail-sendmail-perl 172s The following NEW packages will be installed: 172s autoconf automake autopkgtest-satdep autopoint autotools-dev build-essential 172s cpp cpp-14 cpp-14-x86-64-linux-gnu cpp-x86-64-linux-gnu debhelper debugedit 172s dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-14 172s g++-14-x86-64-linux-gnu g++-x86-64-linux-gnu gcc gcc-14 172s gcc-14-x86-64-linux-gnu gcc-x86-64-linux-gnu gettext iconx intltool-debian 172s libarchive-zip-perl libasan8 libcc1-0 libdebhelper-perl libexpat1-dev 172s libfile-stripnondeterminism-perl libgcc-14-dev libgomp1 libhwasan0 libisl23 172s libitm1 libjs-jquery libjs-sphinxdoc libjs-underscore liblsan0 libmpc3 172s libpython3-all-dev libpython3-dev libpython3.12-dev libquadmath0 172s libstdc++-14-dev libtool libtsan2 libubsan1 libxpm4 m4 noweb po-debconf 172s pybuild-plugin-autopkgtest python3-all python3-all-dev python3-dev 172s python3-iniconfig python3-packaging python3-pluggy python3-pytest 172s python3.12-dev tex-common zlib1g-dev 172s 0 upgraded, 66 newly installed, 0 to remove and 0 not upgraded. 172s Need to get 79.2 MB/79.2 MB of archives. 172s After this operation, 274 MB of additional disk space will be used. 172s Get:1 /tmp/autopkgtest.wPR142/2-autopkgtest-satdep.deb autopkgtest-satdep amd64 0 [800 B] 172s Get:2 http://ftpmaster.internal/ubuntu plucky/main amd64 m4 amd64 1.4.19-4build1 [244 kB] 173s Get:3 http://ftpmaster.internal/ubuntu plucky/main amd64 autoconf all 2.72-3 [382 kB] 173s Get:4 http://ftpmaster.internal/ubuntu plucky/main amd64 autotools-dev all 20220109.1 [44.9 kB] 173s Get:5 http://ftpmaster.internal/ubuntu plucky/main amd64 automake all 1:1.16.5-1.3ubuntu1 [558 kB] 173s Get:6 http://ftpmaster.internal/ubuntu plucky/main amd64 autopoint all 0.22.5-2 [616 kB] 173s Get:7 http://ftpmaster.internal/ubuntu plucky/main amd64 libisl23 amd64 0.27-1 [685 kB] 173s Get:8 http://ftpmaster.internal/ubuntu plucky/main amd64 libmpc3 amd64 1.3.1-1build2 [55.3 kB] 173s Get:9 http://ftpmaster.internal/ubuntu plucky/main amd64 cpp-14-x86-64-linux-gnu amd64 14.2.0-8ubuntu1 [11.9 MB] 173s Get:10 http://ftpmaster.internal/ubuntu plucky/main amd64 cpp-14 amd64 14.2.0-8ubuntu1 [1030 B] 173s Get:11 http://ftpmaster.internal/ubuntu plucky/main amd64 cpp-x86-64-linux-gnu amd64 4:14.1.0-2ubuntu1 [5452 B] 173s Get:12 http://ftpmaster.internal/ubuntu plucky/main amd64 cpp amd64 4:14.1.0-2ubuntu1 [22.4 kB] 173s Get:13 http://ftpmaster.internal/ubuntu plucky/main amd64 libcc1-0 amd64 14.2.0-8ubuntu1 [47.6 kB] 173s Get:14 http://ftpmaster.internal/ubuntu plucky/main amd64 libgomp1 amd64 14.2.0-8ubuntu1 [148 kB] 173s Get:15 http://ftpmaster.internal/ubuntu plucky/main amd64 libitm1 amd64 14.2.0-8ubuntu1 [29.1 kB] 173s Get:16 http://ftpmaster.internal/ubuntu plucky/main amd64 libasan8 amd64 14.2.0-8ubuntu1 [2998 kB] 173s Get:17 http://ftpmaster.internal/ubuntu plucky/main amd64 liblsan0 amd64 14.2.0-8ubuntu1 [1317 kB] 173s Get:18 http://ftpmaster.internal/ubuntu plucky/main amd64 libtsan2 amd64 14.2.0-8ubuntu1 [2732 kB] 173s Get:19 http://ftpmaster.internal/ubuntu plucky/main amd64 libubsan1 amd64 14.2.0-8ubuntu1 [1177 kB] 173s Get:20 http://ftpmaster.internal/ubuntu plucky/main amd64 libhwasan0 amd64 14.2.0-8ubuntu1 [1634 kB] 173s Get:21 http://ftpmaster.internal/ubuntu plucky/main amd64 libquadmath0 amd64 14.2.0-8ubuntu1 [153 kB] 173s Get:22 http://ftpmaster.internal/ubuntu plucky/main amd64 libgcc-14-dev amd64 14.2.0-8ubuntu1 [2814 kB] 173s Get:23 http://ftpmaster.internal/ubuntu plucky/main amd64 gcc-14-x86-64-linux-gnu amd64 14.2.0-8ubuntu1 [23.3 MB] 174s Get:24 http://ftpmaster.internal/ubuntu plucky/main amd64 gcc-14 amd64 14.2.0-8ubuntu1 [528 kB] 174s Get:25 http://ftpmaster.internal/ubuntu plucky/main amd64 gcc-x86-64-linux-gnu amd64 4:14.1.0-2ubuntu1 [1214 B] 174s Get:26 http://ftpmaster.internal/ubuntu plucky/main amd64 gcc amd64 4:14.1.0-2ubuntu1 [5000 B] 174s Get:27 http://ftpmaster.internal/ubuntu plucky/main amd64 libstdc++-14-dev amd64 14.2.0-8ubuntu1 [2504 kB] 174s Get:28 http://ftpmaster.internal/ubuntu plucky/main amd64 g++-14-x86-64-linux-gnu amd64 14.2.0-8ubuntu1 [13.3 MB] 174s Get:29 http://ftpmaster.internal/ubuntu plucky/main amd64 g++-14 amd64 14.2.0-8ubuntu1 [19.9 kB] 174s Get:30 http://ftpmaster.internal/ubuntu plucky/main amd64 g++-x86-64-linux-gnu amd64 4:14.1.0-2ubuntu1 [966 B] 174s Get:31 http://ftpmaster.internal/ubuntu plucky/main amd64 g++ amd64 4:14.1.0-2ubuntu1 [1100 B] 174s Get:32 http://ftpmaster.internal/ubuntu plucky/main amd64 build-essential amd64 12.10ubuntu1 [4928 B] 174s Get:33 http://ftpmaster.internal/ubuntu plucky/main amd64 libdebhelper-perl all 13.20ubuntu1 [94.2 kB] 174s Get:34 http://ftpmaster.internal/ubuntu plucky/main amd64 libtool all 2.4.7-7build1 [166 kB] 174s Get:35 http://ftpmaster.internal/ubuntu plucky/main amd64 dh-autoreconf all 20 [16.1 kB] 174s Get:36 http://ftpmaster.internal/ubuntu plucky/main amd64 libarchive-zip-perl all 1.68-1 [90.2 kB] 174s Get:37 http://ftpmaster.internal/ubuntu plucky/main amd64 libfile-stripnondeterminism-perl all 1.14.0-1 [20.1 kB] 174s Get:38 http://ftpmaster.internal/ubuntu plucky/main amd64 dh-strip-nondeterminism all 1.14.0-1 [5058 B] 174s Get:39 http://ftpmaster.internal/ubuntu plucky/main amd64 debugedit amd64 1:5.1-1 [46.9 kB] 174s Get:40 http://ftpmaster.internal/ubuntu plucky/main amd64 dwz amd64 0.15-1build6 [115 kB] 174s Get:41 http://ftpmaster.internal/ubuntu plucky/main amd64 gettext amd64 0.22.5-2 [948 kB] 174s Get:42 http://ftpmaster.internal/ubuntu plucky/main amd64 intltool-debian all 0.35.0+20060710.6 [23.2 kB] 174s Get:43 http://ftpmaster.internal/ubuntu plucky/main amd64 po-debconf all 1.0.21+nmu1 [233 kB] 174s Get:44 http://ftpmaster.internal/ubuntu plucky/main amd64 debhelper all 13.20ubuntu1 [893 kB] 174s Get:45 http://ftpmaster.internal/ubuntu plucky/universe amd64 dh-python all 6.20241024 [112 kB] 174s Get:46 http://ftpmaster.internal/ubuntu plucky/main amd64 libxpm4 amd64 1:3.5.17-1build2 [36.5 kB] 174s Get:47 http://ftpmaster.internal/ubuntu plucky/universe amd64 iconx amd64 9.5.24a-2 [174 kB] 174s Get:48 http://ftpmaster.internal/ubuntu plucky/main amd64 libexpat1-dev amd64 2.6.4-1 [148 kB] 174s Get:49 http://ftpmaster.internal/ubuntu plucky/main amd64 libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 174s Get:50 http://ftpmaster.internal/ubuntu plucky/main amd64 libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 174s Get:51 http://ftpmaster.internal/ubuntu plucky/main amd64 libjs-sphinxdoc all 7.4.7-4 [158 kB] 174s Get:52 http://ftpmaster.internal/ubuntu plucky/main amd64 zlib1g-dev amd64 1:1.3.dfsg+really1.3.1-1ubuntu1 [895 kB] 174s Get:53 http://ftpmaster.internal/ubuntu plucky/main amd64 libpython3.12-dev amd64 3.12.7-3 [5699 kB] 175s Get:54 http://ftpmaster.internal/ubuntu plucky/main amd64 libpython3-dev amd64 3.12.6-0ubuntu1 [10.2 kB] 175s Get:55 http://ftpmaster.internal/ubuntu plucky/main amd64 libpython3-all-dev amd64 3.12.6-0ubuntu1 [916 B] 175s Get:56 http://ftpmaster.internal/ubuntu plucky/universe amd64 pybuild-plugin-autopkgtest all 6.20241024 [1746 B] 175s Get:57 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-all amd64 3.12.6-0ubuntu1 [886 B] 175s Get:58 http://ftpmaster.internal/ubuntu plucky/main amd64 python3.12-dev amd64 3.12.7-3 [505 kB] 175s Get:59 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-dev amd64 3.12.6-0ubuntu1 [26.7 kB] 175s Get:60 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-all-dev amd64 3.12.6-0ubuntu1 [908 B] 175s Get:61 http://ftpmaster.internal/ubuntu plucky/universe amd64 python3-iniconfig all 1.1.1-2 [6024 B] 175s Get:62 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-packaging all 24.1-1 [41.4 kB] 175s Get:63 http://ftpmaster.internal/ubuntu plucky/universe amd64 python3-pluggy all 1.5.0-1 [21.0 kB] 175s Get:64 http://ftpmaster.internal/ubuntu plucky/universe amd64 python3-pytest all 8.3.3-1 [251 kB] 175s Get:65 http://ftpmaster.internal/ubuntu plucky/universe amd64 tex-common all 6.18 [32.8 kB] 175s Get:66 http://ftpmaster.internal/ubuntu plucky/universe amd64 noweb amd64 2.13-1 [654 kB] 175s Fetched 79.2 MB in 3s (29.3 MB/s) 175s Selecting previously unselected package m4. 175s (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 ... 76539 files and directories currently installed.) 175s Preparing to unpack .../00-m4_1.4.19-4build1_amd64.deb ... 175s Unpacking m4 (1.4.19-4build1) ... 175s Selecting previously unselected package autoconf. 175s Preparing to unpack .../01-autoconf_2.72-3_all.deb ... 175s Unpacking autoconf (2.72-3) ... 175s Selecting previously unselected package autotools-dev. 175s Preparing to unpack .../02-autotools-dev_20220109.1_all.deb ... 175s Unpacking autotools-dev (20220109.1) ... 175s Selecting previously unselected package automake. 175s Preparing to unpack .../03-automake_1%3a1.16.5-1.3ubuntu1_all.deb ... 175s Unpacking automake (1:1.16.5-1.3ubuntu1) ... 175s Selecting previously unselected package autopoint. 175s Preparing to unpack .../04-autopoint_0.22.5-2_all.deb ... 175s Unpacking autopoint (0.22.5-2) ... 175s Selecting previously unselected package libisl23:amd64. 175s Preparing to unpack .../05-libisl23_0.27-1_amd64.deb ... 175s Unpacking libisl23:amd64 (0.27-1) ... 175s Selecting previously unselected package libmpc3:amd64. 175s Preparing to unpack .../06-libmpc3_1.3.1-1build2_amd64.deb ... 175s Unpacking libmpc3:amd64 (1.3.1-1build2) ... 175s Selecting previously unselected package cpp-14-x86-64-linux-gnu. 175s Preparing to unpack .../07-cpp-14-x86-64-linux-gnu_14.2.0-8ubuntu1_amd64.deb ... 175s Unpacking cpp-14-x86-64-linux-gnu (14.2.0-8ubuntu1) ... 175s Selecting previously unselected package cpp-14. 175s Preparing to unpack .../08-cpp-14_14.2.0-8ubuntu1_amd64.deb ... 175s Unpacking cpp-14 (14.2.0-8ubuntu1) ... 176s Selecting previously unselected package cpp-x86-64-linux-gnu. 176s Preparing to unpack .../09-cpp-x86-64-linux-gnu_4%3a14.1.0-2ubuntu1_amd64.deb ... 176s Unpacking cpp-x86-64-linux-gnu (4:14.1.0-2ubuntu1) ... 176s Selecting previously unselected package cpp. 176s Preparing to unpack .../10-cpp_4%3a14.1.0-2ubuntu1_amd64.deb ... 176s Unpacking cpp (4:14.1.0-2ubuntu1) ... 176s Selecting previously unselected package libcc1-0:amd64. 176s Preparing to unpack .../11-libcc1-0_14.2.0-8ubuntu1_amd64.deb ... 176s Unpacking libcc1-0:amd64 (14.2.0-8ubuntu1) ... 176s Selecting previously unselected package libgomp1:amd64. 176s Preparing to unpack .../12-libgomp1_14.2.0-8ubuntu1_amd64.deb ... 176s Unpacking libgomp1:amd64 (14.2.0-8ubuntu1) ... 176s Selecting previously unselected package libitm1:amd64. 176s Preparing to unpack .../13-libitm1_14.2.0-8ubuntu1_amd64.deb ... 176s Unpacking libitm1:amd64 (14.2.0-8ubuntu1) ... 176s Selecting previously unselected package libasan8:amd64. 176s Preparing to unpack .../14-libasan8_14.2.0-8ubuntu1_amd64.deb ... 176s Unpacking libasan8:amd64 (14.2.0-8ubuntu1) ... 176s Selecting previously unselected package liblsan0:amd64. 176s Preparing to unpack .../15-liblsan0_14.2.0-8ubuntu1_amd64.deb ... 176s Unpacking liblsan0:amd64 (14.2.0-8ubuntu1) ... 176s Selecting previously unselected package libtsan2:amd64. 176s Preparing to unpack .../16-libtsan2_14.2.0-8ubuntu1_amd64.deb ... 176s Unpacking libtsan2:amd64 (14.2.0-8ubuntu1) ... 176s Selecting previously unselected package libubsan1:amd64. 176s Preparing to unpack .../17-libubsan1_14.2.0-8ubuntu1_amd64.deb ... 176s Unpacking libubsan1:amd64 (14.2.0-8ubuntu1) ... 176s Selecting previously unselected package libhwasan0:amd64. 176s Preparing to unpack .../18-libhwasan0_14.2.0-8ubuntu1_amd64.deb ... 176s Unpacking libhwasan0:amd64 (14.2.0-8ubuntu1) ... 176s Selecting previously unselected package libquadmath0:amd64. 176s Preparing to unpack .../19-libquadmath0_14.2.0-8ubuntu1_amd64.deb ... 176s Unpacking libquadmath0:amd64 (14.2.0-8ubuntu1) ... 176s Selecting previously unselected package libgcc-14-dev:amd64. 176s Preparing to unpack .../20-libgcc-14-dev_14.2.0-8ubuntu1_amd64.deb ... 176s Unpacking libgcc-14-dev:amd64 (14.2.0-8ubuntu1) ... 176s Selecting previously unselected package gcc-14-x86-64-linux-gnu. 176s Preparing to unpack .../21-gcc-14-x86-64-linux-gnu_14.2.0-8ubuntu1_amd64.deb ... 176s Unpacking gcc-14-x86-64-linux-gnu (14.2.0-8ubuntu1) ... 176s Selecting previously unselected package gcc-14. 176s Preparing to unpack .../22-gcc-14_14.2.0-8ubuntu1_amd64.deb ... 176s Unpacking gcc-14 (14.2.0-8ubuntu1) ... 176s Selecting previously unselected package gcc-x86-64-linux-gnu. 176s Preparing to unpack .../23-gcc-x86-64-linux-gnu_4%3a14.1.0-2ubuntu1_amd64.deb ... 176s Unpacking gcc-x86-64-linux-gnu (4:14.1.0-2ubuntu1) ... 176s Selecting previously unselected package gcc. 176s Preparing to unpack .../24-gcc_4%3a14.1.0-2ubuntu1_amd64.deb ... 176s Unpacking gcc (4:14.1.0-2ubuntu1) ... 176s Selecting previously unselected package libstdc++-14-dev:amd64. 176s Preparing to unpack .../25-libstdc++-14-dev_14.2.0-8ubuntu1_amd64.deb ... 176s Unpacking libstdc++-14-dev:amd64 (14.2.0-8ubuntu1) ... 177s Selecting previously unselected package g++-14-x86-64-linux-gnu. 177s Preparing to unpack .../26-g++-14-x86-64-linux-gnu_14.2.0-8ubuntu1_amd64.deb ... 177s Unpacking g++-14-x86-64-linux-gnu (14.2.0-8ubuntu1) ... 177s Selecting previously unselected package g++-14. 177s Preparing to unpack .../27-g++-14_14.2.0-8ubuntu1_amd64.deb ... 177s Unpacking g++-14 (14.2.0-8ubuntu1) ... 177s Selecting previously unselected package g++-x86-64-linux-gnu. 177s Preparing to unpack .../28-g++-x86-64-linux-gnu_4%3a14.1.0-2ubuntu1_amd64.deb ... 177s Unpacking g++-x86-64-linux-gnu (4:14.1.0-2ubuntu1) ... 177s Selecting previously unselected package g++. 177s Preparing to unpack .../29-g++_4%3a14.1.0-2ubuntu1_amd64.deb ... 177s Unpacking g++ (4:14.1.0-2ubuntu1) ... 177s Selecting previously unselected package build-essential. 177s Preparing to unpack .../30-build-essential_12.10ubuntu1_amd64.deb ... 177s Unpacking build-essential (12.10ubuntu1) ... 177s Selecting previously unselected package libdebhelper-perl. 177s Preparing to unpack .../31-libdebhelper-perl_13.20ubuntu1_all.deb ... 177s Unpacking libdebhelper-perl (13.20ubuntu1) ... 177s Selecting previously unselected package libtool. 177s Preparing to unpack .../32-libtool_2.4.7-7build1_all.deb ... 177s Unpacking libtool (2.4.7-7build1) ... 177s Selecting previously unselected package dh-autoreconf. 177s Preparing to unpack .../33-dh-autoreconf_20_all.deb ... 177s Unpacking dh-autoreconf (20) ... 177s Selecting previously unselected package libarchive-zip-perl. 177s Preparing to unpack .../34-libarchive-zip-perl_1.68-1_all.deb ... 177s Unpacking libarchive-zip-perl (1.68-1) ... 177s Selecting previously unselected package libfile-stripnondeterminism-perl. 177s Preparing to unpack .../35-libfile-stripnondeterminism-perl_1.14.0-1_all.deb ... 177s Unpacking libfile-stripnondeterminism-perl (1.14.0-1) ... 177s Selecting previously unselected package dh-strip-nondeterminism. 177s Preparing to unpack .../36-dh-strip-nondeterminism_1.14.0-1_all.deb ... 177s Unpacking dh-strip-nondeterminism (1.14.0-1) ... 177s Selecting previously unselected package debugedit. 177s Preparing to unpack .../37-debugedit_1%3a5.1-1_amd64.deb ... 177s Unpacking debugedit (1:5.1-1) ... 177s Selecting previously unselected package dwz. 177s Preparing to unpack .../38-dwz_0.15-1build6_amd64.deb ... 177s Unpacking dwz (0.15-1build6) ... 177s Selecting previously unselected package gettext. 177s Preparing to unpack .../39-gettext_0.22.5-2_amd64.deb ... 177s Unpacking gettext (0.22.5-2) ... 177s Selecting previously unselected package intltool-debian. 177s Preparing to unpack .../40-intltool-debian_0.35.0+20060710.6_all.deb ... 177s Unpacking intltool-debian (0.35.0+20060710.6) ... 177s Selecting previously unselected package po-debconf. 177s Preparing to unpack .../41-po-debconf_1.0.21+nmu1_all.deb ... 177s Unpacking po-debconf (1.0.21+nmu1) ... 177s Selecting previously unselected package debhelper. 177s Preparing to unpack .../42-debhelper_13.20ubuntu1_all.deb ... 177s Unpacking debhelper (13.20ubuntu1) ... 177s Selecting previously unselected package dh-python. 177s Preparing to unpack .../43-dh-python_6.20241024_all.deb ... 177s Unpacking dh-python (6.20241024) ... 177s Selecting previously unselected package libxpm4:amd64. 177s Preparing to unpack .../44-libxpm4_1%3a3.5.17-1build2_amd64.deb ... 177s Unpacking libxpm4:amd64 (1:3.5.17-1build2) ... 177s Selecting previously unselected package iconx. 177s Preparing to unpack .../45-iconx_9.5.24a-2_amd64.deb ... 177s Unpacking iconx (9.5.24a-2) ... 177s Selecting previously unselected package libexpat1-dev:amd64. 177s Preparing to unpack .../46-libexpat1-dev_2.6.4-1_amd64.deb ... 177s Unpacking libexpat1-dev:amd64 (2.6.4-1) ... 177s Selecting previously unselected package libjs-jquery. 177s Preparing to unpack .../47-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... 177s Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 177s Selecting previously unselected package libjs-underscore. 177s Preparing to unpack .../48-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... 177s Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 177s Selecting previously unselected package libjs-sphinxdoc. 177s Preparing to unpack .../49-libjs-sphinxdoc_7.4.7-4_all.deb ... 177s Unpacking libjs-sphinxdoc (7.4.7-4) ... 177s Selecting previously unselected package zlib1g-dev:amd64. 177s Preparing to unpack .../50-zlib1g-dev_1%3a1.3.dfsg+really1.3.1-1ubuntu1_amd64.deb ... 177s Unpacking zlib1g-dev:amd64 (1:1.3.dfsg+really1.3.1-1ubuntu1) ... 177s Selecting previously unselected package libpython3.12-dev:amd64. 177s Preparing to unpack .../51-libpython3.12-dev_3.12.7-3_amd64.deb ... 177s Unpacking libpython3.12-dev:amd64 (3.12.7-3) ... 178s Selecting previously unselected package libpython3-dev:amd64. 178s Preparing to unpack .../52-libpython3-dev_3.12.6-0ubuntu1_amd64.deb ... 178s Unpacking libpython3-dev:amd64 (3.12.6-0ubuntu1) ... 178s Selecting previously unselected package libpython3-all-dev:amd64. 178s Preparing to unpack .../53-libpython3-all-dev_3.12.6-0ubuntu1_amd64.deb ... 178s Unpacking libpython3-all-dev:amd64 (3.12.6-0ubuntu1) ... 178s Selecting previously unselected package pybuild-plugin-autopkgtest. 178s Preparing to unpack .../54-pybuild-plugin-autopkgtest_6.20241024_all.deb ... 178s Unpacking pybuild-plugin-autopkgtest (6.20241024) ... 178s Selecting previously unselected package python3-all. 178s Preparing to unpack .../55-python3-all_3.12.6-0ubuntu1_amd64.deb ... 178s Unpacking python3-all (3.12.6-0ubuntu1) ... 178s Selecting previously unselected package python3.12-dev. 178s Preparing to unpack .../56-python3.12-dev_3.12.7-3_amd64.deb ... 178s Unpacking python3.12-dev (3.12.7-3) ... 178s Selecting previously unselected package python3-dev. 178s Preparing to unpack .../57-python3-dev_3.12.6-0ubuntu1_amd64.deb ... 178s Unpacking python3-dev (3.12.6-0ubuntu1) ... 178s Selecting previously unselected package python3-all-dev. 178s Preparing to unpack .../58-python3-all-dev_3.12.6-0ubuntu1_amd64.deb ... 178s Unpacking python3-all-dev (3.12.6-0ubuntu1) ... 178s Selecting previously unselected package python3-iniconfig. 178s Preparing to unpack .../59-python3-iniconfig_1.1.1-2_all.deb ... 178s Unpacking python3-iniconfig (1.1.1-2) ... 178s Selecting previously unselected package python3-packaging. 178s Preparing to unpack .../60-python3-packaging_24.1-1_all.deb ... 178s Unpacking python3-packaging (24.1-1) ... 178s Selecting previously unselected package python3-pluggy. 178s Preparing to unpack .../61-python3-pluggy_1.5.0-1_all.deb ... 178s Unpacking python3-pluggy (1.5.0-1) ... 178s Selecting previously unselected package python3-pytest. 178s Preparing to unpack .../62-python3-pytest_8.3.3-1_all.deb ... 178s Unpacking python3-pytest (8.3.3-1) ... 178s Selecting previously unselected package tex-common. 178s Preparing to unpack .../63-tex-common_6.18_all.deb ... 178s Unpacking tex-common (6.18) ... 178s Selecting previously unselected package noweb. 178s Preparing to unpack .../64-noweb_2.13-1_amd64.deb ... 178s Unpacking noweb (2.13-1) ... 178s Selecting previously unselected package autopkgtest-satdep. 178s Preparing to unpack .../65-2-autopkgtest-satdep.deb ... 178s Unpacking autopkgtest-satdep (0) ... 178s Setting up dh-python (6.20241024) ... 178s Setting up python3-iniconfig (1.1.1-2) ... 178s Setting up libxpm4:amd64 (1:3.5.17-1build2) ... 178s Setting up libarchive-zip-perl (1.68-1) ... 178s Setting up libdebhelper-perl (13.20ubuntu1) ... 178s Setting up m4 (1.4.19-4build1) ... 178s Setting up python3-all (3.12.6-0ubuntu1) ... 178s Setting up libgomp1:amd64 (14.2.0-8ubuntu1) ... 178s Setting up tex-common (6.18) ... 178s update-language: texlive-base not installed and configured, doing nothing! 178s Setting up autotools-dev (20220109.1) ... 178s Setting up python3-packaging (24.1-1) ... 178s Setting up libexpat1-dev:amd64 (2.6.4-1) ... 178s Setting up libquadmath0:amd64 (14.2.0-8ubuntu1) ... 178s Setting up libmpc3:amd64 (1.3.1-1build2) ... 178s Setting up autopoint (0.22.5-2) ... 178s Setting up autoconf (2.72-3) ... 178s Setting up python3-pluggy (1.5.0-1) ... 178s Setting up libubsan1:amd64 (14.2.0-8ubuntu1) ... 178s Setting up zlib1g-dev:amd64 (1:1.3.dfsg+really1.3.1-1ubuntu1) ... 178s Setting up dwz (0.15-1build6) ... 178s Setting up libhwasan0:amd64 (14.2.0-8ubuntu1) ... 178s Setting up libasan8:amd64 (14.2.0-8ubuntu1) ... 178s Setting up debugedit (1:5.1-1) ... 178s Setting up iconx (9.5.24a-2) ... 178s Setting up libtsan2:amd64 (14.2.0-8ubuntu1) ... 178s Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 178s Setting up libisl23:amd64 (0.27-1) ... 178s Setting up noweb (2.13-1) ... 178s Setting up libcc1-0:amd64 (14.2.0-8ubuntu1) ... 178s Setting up liblsan0:amd64 (14.2.0-8ubuntu1) ... 178s Setting up libitm1:amd64 (14.2.0-8ubuntu1) ... 178s Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 178s Setting up automake (1:1.16.5-1.3ubuntu1) ... 178s update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode 178s Setting up libfile-stripnondeterminism-perl (1.14.0-1) ... 178s Setting up gettext (0.22.5-2) ... 178s Setting up python3-pytest (8.3.3-1) ... 179s Setting up libpython3.12-dev:amd64 (3.12.7-3) ... 179s Setting up intltool-debian (0.35.0+20060710.6) ... 179s Setting up python3.12-dev (3.12.7-3) ... 179s Setting up cpp-14-x86-64-linux-gnu (14.2.0-8ubuntu1) ... 179s Setting up libjs-sphinxdoc (7.4.7-4) ... 179s Setting up cpp-14 (14.2.0-8ubuntu1) ... 179s Setting up dh-strip-nondeterminism (1.14.0-1) ... 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... 179s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 179s Setting up build-essential (12.10ubuntu1) ... 179s Setting up debhelper (13.20ubuntu1) ... 179s Setting up pybuild-plugin-autopkgtest (6.20241024) ... 179s Setting up autopkgtest-satdep (0) ... 179s Processing triggers for man-db (2.13.0-1) ... 180s Processing triggers for install-info (7.1.1-1) ... 180s Processing triggers for libc-bin (2.40-1ubuntu3) ... 182s (Reading database ... 79656 files and directories currently installed.) 182s Removing autopkgtest-satdep (0) ... 183s autopkgtest [05:46:16]: test pybuild-autopkgtest: pybuild-autopkgtest 183s autopkgtest [05:46:16]: test pybuild-autopkgtest: [----------------------- 183s pybuild-autopkgtest 183s I: pybuild base:311: cd /tmp/autopkgtest.wPR142/autopkgtest_tmp/build; python3.12 -m pytest -v TestPyCIFRW.py 183s ============================= test session starts ============================== 183s platform linux -- Python 3.12.7, pytest-8.3.3, pluggy-1.5.0 -- /usr/bin/python3.12 183s cachedir: .pytest_cache 183s rootdir: /tmp/autopkgtest.wPR142/autopkgtest_tmp/build 183s plugins: typeguard-4.4.1 183s collecting ... collected 182 items 183s 183s TestPyCIFRW.py::BasicUtilitiesTestCase::testAddIndent PASSED [ 0%] 183s TestPyCIFRW.py::BasicUtilitiesTestCase::testCorrectEnding PASSED [ 1%] 183s TestPyCIFRW.py::BasicUtilitiesTestCase::testFinalBackslash PASSED [ 1%] 183s TestPyCIFRW.py::BasicUtilitiesTestCase::testFoldingRemoval PASSED [ 2%] 183s TestPyCIFRW.py::BasicUtilitiesTestCase::testManyLineEndings PASSED [ 2%] 183s TestPyCIFRW.py::BasicUtilitiesTestCase::testOptionalBreak PASSED [ 3%] 183s TestPyCIFRW.py::BasicUtilitiesTestCase::testPlainLineFolding PASSED [ 3%] 183s TestPyCIFRW.py::BasicUtilitiesTestCase::testPreWrappedFolding PASSED [ 4%] 183s TestPyCIFRW.py::BasicUtilitiesTestCase::testPrefixAndFold PASSED [ 4%] 183s TestPyCIFRW.py::BasicUtilitiesTestCase::testRemoveIndent PASSED [ 5%] 183s TestPyCIFRW.py::BasicUtilitiesTestCase::testReverseIndent PASSED [ 6%] 183s TestPyCIFRW.py::BasicUtilitiesTestCase::testStarList PASSED [ 6%] 183s TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness PASSED [ 7%] 183s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrailingBackslash PASSED [ 7%] 183s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrickyFoldingRemoval PASSED [ 8%] 183s TestPyCIFRW.py::BlockRWTestCase::testBadNameSet PASSED [ 8%] 183s TestPyCIFRW.py::BlockRWTestCase::testBadStringSet PASSED [ 9%] 183s TestPyCIFRW.py::BlockRWTestCase::testEmptyString PASSED [ 9%] 183s TestPyCIFRW.py::BlockRWTestCase::testMoreBadStrings PASSED [ 10%] 183s TestPyCIFRW.py::BlockRWTestCase::testStringSet PASSED [ 10%] 183s TestPyCIFRW.py::BlockRWTestCase::testTooLongLoopSet PASSED [ 11%] 183s TestPyCIFRW.py::BlockRWTestCase::testTooLongSet PASSED [ 12%] 183s TestPyCIFRW.py::BlockRWTestCase::testTupleComplexSet PASSED [ 12%] 183s TestPyCIFRW.py::BlockRWTestCase::testTupleNumberSet PASSED [ 13%] 183s TestPyCIFRW.py::BlockChangeTestCase::testAddToLoop PASSED [ 13%] 183s TestPyCIFRW.py::BlockChangeTestCase::testBadAddToLoop PASSED [ 14%] 183s TestPyCIFRW.py::BlockChangeTestCase::testChangeLoop PASSED [ 14%] 183s TestPyCIFRW.py::BlockChangeTestCase::testDataNameCase PASSED [ 15%] 183s TestPyCIFRW.py::BlockChangeTestCase::testFromBlockSet PASSED [ 15%] 183s TestPyCIFRW.py::BlockChangeTestCase::testFullLoopRemove PASSED [ 16%] 183s TestPyCIFRW.py::BlockChangeTestCase::testGetOperation PASSED [ 17%] 183s TestPyCIFRW.py::BlockChangeTestCase::testLoopRemove PASSED [ 17%] 184s TestPyCIFRW.py::BlockChangeTestCase::testSimpleRemove PASSED [ 18%] 184s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleApostropheCase PASSED [ 18%] 184s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleQuoteCase PASSED [ 19%] 184s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopCaseReplaceColumn PASSED [ 19%] 184s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopLCaseReplaceColumn PASSED [ 20%] 184s TestPyCIFRW.py::LoopBlockTestCase::testAddPacket PASSED [ 20%] 184s TestPyCIFRW.py::LoopBlockTestCase::testChangeOrder PASSED [ 21%] 184s TestPyCIFRW.py::LoopBlockTestCase::testCompoundKeyPacket PASSED [ 21%] 184s TestPyCIFRW.py::LoopBlockTestCase::testGetLoopCase PASSED [ 22%] 184s TestPyCIFRW.py::LoopBlockTestCase::testGetOrder PASSED [ 23%] 184s TestPyCIFRW.py::LoopBlockTestCase::testIteration PASSED [ 23%] 184s TestPyCIFRW.py::LoopBlockTestCase::testKeyPacket PASSED [ 24%] 184s TestPyCIFRW.py::LoopBlockTestCase::testLoop PASSED [ 24%] 184s TestPyCIFRW.py::LoopBlockTestCase::testLoopCharCase PASSED [ 25%] 184s TestPyCIFRW.py::LoopBlockTestCase::testLoopOutputOrder PASSED [ 25%] 184s TestPyCIFRW.py::LoopBlockTestCase::testLoopify PASSED [ 26%] 184s TestPyCIFRW.py::LoopBlockTestCase::testLoopifyCif PASSED [ 26%] 184s TestPyCIFRW.py::LoopBlockTestCase::testPacketAttr PASSED [ 27%] 184s TestPyCIFRW.py::LoopBlockTestCase::testPacketContents PASSED [ 28%] 184s TestPyCIFRW.py::LoopBlockTestCase::testPacketMerge PASSED [ 28%] 184s TestPyCIFRW.py::LoopBlockTestCase::testRemovePacket PASSED [ 29%] 184s TestPyCIFRW.py::LoopBlockTestCase::testReplaceOrder PASSED [ 29%] 184s TestPyCIFRW.py::BlockNameTestCase::testBlockName PASSED [ 30%] 184s TestPyCIFRW.py::BlockNameTestCase::testBlockOverwrite PASSED [ 30%] 184s TestPyCIFRW.py::BlockNameTestCase::testEmptyBlock PASSED [ 31%] 184s TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut PASSED [ 31%] 184s TestPyCIFRW.py::FileWriteTestCase::testBadBeginning PASSED [ 32%] 184s TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame PASSED [ 32%] 184s TestPyCIFRW.py::FileWriteTestCase::testDupName PASSED [ 33%] 184s TestPyCIFRW.py::FileWriteTestCase::testEmptyDict PASSED [ 34%] 184s TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut PASSED [ 34%] 184s TestPyCIFRW.py::FileWriteTestCase::testFirstBlock PASSED [ 35%] 184s TestPyCIFRW.py::FileWriteTestCase::testGetLoopData PASSED [ 35%] 184s TestPyCIFRW.py::FileWriteTestCase::testItemChange PASSED [ 36%] 184s TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut PASSED [ 36%] 184s TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut PASSED [ 37%] 184s TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut PASSED [ 37%] 184s TestPyCIFRW.py::FileWriteTestCase::testNumberInOut PASSED [ 38%] 184s TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead PASSED [ 39%] 184s TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol PASSED [ 39%] 184s TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace PASSED [ 40%] 184s TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter PASSED [ 40%] 184s TestPyCIFRW.py::FileWriteTestCase::testStringInOut PASSED [ 41%] 184s TestPyCIFRW.py::FileWriteTestCase::testWrongLoop PASSED [ 41%] 184s TestPyCIFRW.py::SimpleWriteTestCase::testLong PASSED [ 42%] 184s TestPyCIFRW.py::SimpleWriteTestCase::testNDString PASSED [ 42%] 184s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray PASSED [ 43%] 184s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop PASSED [ 43%] 184s TestPyCIFRW.py::TemplateTestCase::testStringInput PASSED [ 44%] 184s TestPyCIFRW.py::TemplateTestCase::testTemplateInput PASSED [ 45%] 184s TestPyCIFRW.py::TemplateTestCase::testTemplateOutputOrder PASSED [ 45%] 184s TestPyCIFRW.py::GrammarTestCase::testAuto PASSED [ 46%] 184s TestPyCIFRW.py::GrammarTestCase::testCIF2 PASSED [ 46%] 184s TestPyCIFRW.py::GrammarTestCase::testFlexCIF2 PASSED [ 47%] 184s TestPyCIFRW.py::GrammarTestCase::testFlexSTAR2 PASSED [ 47%] 184s TestPyCIFRW.py::GrammarTestCase::testNew PASSED [ 48%] 184s TestPyCIFRW.py::GrammarTestCase::testRoundTrip PASSED [ 48%] 184s TestPyCIFRW.py::GrammarTestCase::testSTAR2 PASSED [ 49%] 184s TestPyCIFRW.py::GrammarTestCase::testold PASSED [ 50%] 184s TestPyCIFRW.py::ParentChildTestCase::testChangeParent PASSED [ 50%] 184s TestPyCIFRW.py::ParentChildTestCase::testGetChildren PASSED [ 51%] 184s TestPyCIFRW.py::ParentChildTestCase::testGetChildrenwithParent 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TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod PASSED [ 84%] 208s TestPyCIFRW.py::DicEvalTestCase::testCellVolume PASSED [ 85%] 210s TestPyCIFRW.py::DicEvalTestCase::testDensity PASSED [ 85%] 211s TestPyCIFRW.py::DicEvalTestCase::testEigenSystem PASSED [ 86%] 213s TestPyCIFRW.py::DicEvalTestCase::testEmptyKey PASSED [ 86%] 215s TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias PASSED [ 87%] 217s TestPyCIFRW.py::DicEvalTestCase::testNoInCell XFAIL [ 87%] 219s TestPyCIFRW.py::DicEvalTestCase::testReflnF XFAIL [ 88%] 221s TestPyCIFRW.py::DicStructureTestCase::testCatKey PASSED [ 89%] 223s TestPyCIFRW.py::DicStructureTestCase::testCatObj PASSED [ 89%] 224s TestPyCIFRW.py::DicStructureTestCase::testCatObjKey PASSED [ 90%] 226s TestPyCIFRW.py::DicStructureTestCase::testChildPacket PASSED [ 90%] 226s TestPyCIFRW.py::DicStructureTestCase::testChildPacketMultiKey SKIPPED [ 91%] 228s TestPyCIFRW.py::DicStructureTestCase::testEnumDefault PASSED [ 91%] 229s TestPyCIFRW.py::DicStructureTestCase::testEquivKey PASSED [ 92%] 232s TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter PASSED [ 92%] 234s TestPyCIFRW.py::DicStructureTestCase::testMultiPullback PASSED [ 93%] 235s TestPyCIFRW.py::DicStructureTestCase::testNewAlias PASSED [ 93%] 237s TestPyCIFRW.py::DicStructureTestCase::testOldAlias PASSED [ 94%] 239s TestPyCIFRW.py::DicStructureTestCase::testPacketCalcs PASSED [ 95%] 241s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromFilter PASSED [ 95%] 243s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromMultiFilters PASSED [ 96%] 245s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromPullback PASSED [ 96%] 247s TestPyCIFRW.py::DicStructureTestCase::testPopulateNonIDFromFilter PASSED [ 97%] 249s TestPyCIFRW.py::DicStructureTestCase::testPrintOut PASSED [ 97%] 251s TestPyCIFRW.py::DicStructureTestCase::testPullBack PASSED [ 98%] 253s TestPyCIFRW.py::DicStructureTestCase::testRepeatedName PASSED [ 98%] 255s TestPyCIFRW.py::DicStructureTestCase::testTextFilter PASSED [ 99%] 255s TestPyCIFRW.py::BlockOutputOrderTestCase::testOutputOrder PASSED [100%] 255s 255s =============================== warnings summary =============================== 255s TestPyCIFRW.py: 18 warnings 255s :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. 255s 255s TestPyCIFRW.py: 10196 warnings 255s /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. 255s return numpy.matrix(input_arg),True 255s 255s TestPyCIFRW.py: 4975 warnings 255s /usr/lib/python3/dist-packages/numpy/matrixlib/defmatrix.py:70: 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. 255s return matrix(data, dtype=dtype, copy=False) 255s 255s TestPyCIFRW.py: 20 warnings 255s :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. 255s 255s -- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html 255s ===== 179 passed, 1 skipped, 2 xfailed, 15209 warnings in 71.22s (0:01:11) ===== 255s autopkgtest [05:47:28]: test pybuild-autopkgtest: -----------------------] 256s pybuild-autopkgtest PASS 256s autopkgtest [05:47:29]: test pybuild-autopkgtest: - - - - - - - - - - results - - - - - - - - - - 256s autopkgtest [05:47:29]: @@@@@@@@@@@@@@@@@@@@ summary 256s command1 PASS 256s pybuild-autopkgtest PASS 268s nova [W] Skipping flock for amd64 268s Creating nova instance adt-plucky-amd64-pycifrw-20241115-054313-juju-7f2275-prod-proposed-migration-environment-15-89d38225-fcef-4086-abfa-ba6f6e9876b6 from image adt/ubuntu-plucky-amd64-server-20241114.img (UUID 79d80331-8736-463c-82c6-8c9e13c0a4ca)...